Musk ketone

Details

• Internal ID: c20d9ccc-ae5f-42da-b68e-dcde6bfe824e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
• SMILES (Canonical): CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C
• SMILES (Isomeric): CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C
• InChI: InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
• InChI Key: WXCMHFPAUCOJIG-UHFFFAOYSA-N
• Popularity: 199 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈N₂O₅
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.12157168 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 81-14-1
• 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone
• Ketone moschus
• 1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
• Ketone musk
• 2-Acetyl-5-tert-butyl-4,6-dinitroxylene
• NSC 15339
• Acetophenone, 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitro-
• CCRIS 4677
• 3,5-Dinitro-2,6-dimethyl-4-tert-butylacetophenone
• 4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone
• 4-tert-Butyl-3,5-dinitro-2,6-dimethylacetophenone
• 2,6-Dinitro-3,5-dimethyl-4-acetyl-tert-butylbenzene
• C14H18N2O5
• EINECS 201-328-9
• 2,6-Dimethyl-3,5-dinitro-4-t-butylacetophenone
• BRN 2062638
• UNII-483V3E1L6J
• AI3-02440
• DTXSID6025690
• HSDB 7694
• 1-(4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanone
• 483V3E1L6J
• Ethanone, 1-(4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)-
• NSC-15339
• Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-
• 4-t-Butyl-2,6-dimethyl-3,5-dinitroacetophenone
• 4-07-00-00808 (Beilstein Handbook Reference)
• 4-tert-Butyl-2,6-dimethyl-3,5-dinitroactophenone
• 2,6-Dinitro-3,5-dimethyl-4-acetyl-tertbutylbenzene
• 3,5-Dinitro-2,6-dimethyl-4-tert-butyl acetophenone
• 1-Acetyl-4-tert-butyl-2,6-dimethyl-3,5-dinitrobenzene
• 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one
• Synthetic Musk ketone
• Ketonmoschus
• 1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone
• MUSK, KETONE
• Musk ketone, >=98%
• Acetyl-dinitro-butyl-xylene
• MUSK KETONE [HSDB]
• MUSK KETONE [INCI]
• SCHEMBL113330
• 2,6-Dimethyl-3,5-dinitro-4-tert-butylacetophenone
• DTXCID405690
• CHEMBL1877463
• 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitro-phenyl)ethanone
• CHEBI:174791
• WXCMHFPAUCOJIG-UHFFFAOYSA-N
• HY-N2045
• NSC15339
• Ketone Moschus, >=97.0% (N)
• Tox21_301627
• BBL011671
• Dinitro-tert-butylxylyl methyl ketone
• MFCD00024271
• STK725128
• AKOS005524284
• Musk ketone;3-Methylcyclopentadecanone
• FS-4310
• LS-1807
• CAS-81-14-1
• Musk ketone 10 microg/mL in Cyclohexane
• NCGC00164404-01
• NCGC00255386-01
• AC-11085
• AC-34811
• 4'-tert-Butyl-2',5'-dinitroacetophenone
• Acetophenone,6'-dimethyl-3',5'-dinitro-
• CS-0018535
• FT-0629036
• A840051
• SR-01000324027
• Q1948992
• SR-01000324027-1
• W-104216
• 2,6-dinitro-3,5-dimethyl-4-acetyl-tert-butyl benzene
• 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitroacetophenon
• 2,6 DIMETHYL-4-TERT-BUTYL-3,5-DINITROACETOPHENONE
• 2,6-DIMETHYL-3,5-DINITRO-4-TERT-BUTYL ACETOPHENONE
• 3',5'-dinitro-2',6'-dimethyl-4'-tert-butylacetophenone
• 3,5-DINITRO-4-TERT-BUTYL-2,6-DIMETHYLACETOPHENONE
• 4'-tert-Butyl-2', 6'-dimethyl-3',5'-dinitroacetophenone
• 4'-Tert-butyl-2',6'-dimethyl-3',5'-dinitro-Acetophenone
• 4-ACETO-3,5-DIMETHYL-2,6-DINITRO-TERT-BUTYLBENZENE
• 1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone #
• 1-TERT-BUTYL-3,5-DIMETHYL-2,6-DINITRO-4-ACETYLBENZENE
• Ethanone,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-
• 1-[4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl]ethan-1-one
• 4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone (Musk ketone)
• 1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone, 9CI
• 4' - tert - butyl - 2',6' - dimethyl - 3',5' - dinitroacetophenone
• Ethanone, 1-[4-(1,1-dimethylethyl)- 2,6-dimethyl-3,5-dinitrophenyl]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9428	94.28%
Caco-2	+	0.5853	58.53%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8742	87.42%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.9196	91.96%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9129	91.29%
P-glycoprotein inhibitior	-	0.8263	82.63%
P-glycoprotein substrate	-	0.9427	94.27%
CYP3A4 substrate	-	0.5429	54.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8705	87.05%
CYP3A4 inhibition	-	0.5734	57.34%
CYP2C9 inhibition	-	0.8064	80.64%
CYP2C19 inhibition	-	0.5353	53.53%
CYP2D6 inhibition	-	0.8972	89.72%
CYP1A2 inhibition	+	0.6830	68.30%
CYP2C8 inhibition	-	0.9117	91.17%
CYP inhibitory promiscuity	-	0.6578	65.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6579	65.79%
Eye corrosion	-	0.7373	73.73%
Eye irritation	+	0.9112	91.12%
Skin irritation	-	0.6917	69.17%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5406	54.06%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.7940	79.40%
skin sensitisation	-	0.6005	60.05%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5836	58.36%
Acute Oral Toxicity (c)	IV	0.4606	46.06%
Estrogen receptor binding	+	0.7051	70.51%
Androgen receptor binding	-	0.8198	81.98%
Thyroid receptor binding	-	0.5867	58.67%
Glucocorticoid receptor binding	+	0.6232	62.32%
Aromatase binding	-	0.5280	52.80%
PPAR gamma	-	0.8545	85.45%
Honey bee toxicity	-	0.9451	94.51%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9709	97.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	88.11%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.45%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.89%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.06%	86.33%
CHEMBL3769292	Q9H773	dCTP pyrophosphatase 1	82.38%	94.40%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.41%	91.24%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 6669
• NPASS: NPC2982