4-tert-Amylphenol

Details

• Internal ID: 5ad10446-e668-4ede-8aa7-402cc149c041
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 4-(2-methylbutan-2-yl)phenol
• SMILES (Canonical): CCC(C)(C)C1=CC=C(C=C1)O
• SMILES (Isomeric): CCC(C)(C)C1=CC=C(C=C1)O
• InChI: InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
• InChI Key: NRZWYNLTFLDQQX-UHFFFAOYSA-N
• Popularity: 207 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O
• Molecular Weight: 164.24 g/mol
• Exact Mass: 164.120115130 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 80-46-6
• 4-tert-Pentylphenol
• p-tert-Pentylphenol
• p-tert-Amylphenol
• 4-t-Amylphenol
• Pentaphen
• 4-(2-methylbutan-2-yl)phenol
• 4-(1,1-DIMETHYLPROPYL)PHENOL
• Amilphenol
• Amilfenol
• Ptap
• Phenol, 4-(1,1-dimethylpropyl)-
• Amyl phenol 4T
• Phenol, p-tert-pentyl-
• tert-Amylphenol
• Ucar amyl phenol 4T
• p-t-Pentylphenol
• p-(1,1-Dimethylpropyl)phenol
• 4-(tert-pentyl)phenol
• 2-Methyl-2-p-hydroxyphenylbutane
• para-tert-Amylphenol
• 4-(1,1-Dimethylpropyl)-1-phenol
• Caswell No. 050
• 1-Hydroxy-4-(1,1-dimethylpropyl)benzene
• 4-t-pentylphenol
• Phenol, p-(tert-pentyl)-
• MFCD00002369
• NSC 403672
• CCRIS 4693
• HSDB 5236
• EINECS 201-280-9
• p-(alpha,alpha-Dimethylpropyl)phenol
• EPA Pesticide Chemical Code 064101
• AMYLPHENOL, P-TERT-
• BRN 1908224
• UNII-6NP9LYK846
• AI3-00460
• 6NP9LYK846
• CHEMBL195693
• DTXSID8021771
• CHEBI:35096
• NSC-403672
• NCGC00091655-02
• p-(.alpha.,.alpha.-Dimethylpropyl)phenol
• Phenol,1-dimethylpropyl)-
• EC 201-280-9
• 4-06-00-03383 (Beilstein Handbook Reference)
• DTXCID001771
• WLN: QR D1X1&1&1
• p-t-amylphenol
• CAS-80-46-6
• p-(tert-Amyl)phenol
• p-tertamylphenol
• p-t-Amyl phenol
• Nipacide PTAP
• Pentaphen 67
• Para-tertiary amylphenol
• 4-tert-Amylphenol, 99%
• AMYLPHENOL [MART.]
• SCHEMBL49704
• MLS002152935
• BIDD:ER0210
• NRZWYNLTFLDQQX-UHFFFAOYSA-
• NSC4965
• P-TERT-PENTYLPHENOL [MI]
• p-(1,1-Dimethyl propyl) phenol
• 4-(1,1-Dimethyl-propyl)-phenol
• Fenol, 4-(1,1-dimetilpropil)-
• HMS3039M10
• NSC-4965
• Tox21_111159
• Tox21_202351
• Tox21_300088
• BDBM50410536
• NSC403672
• AKOS000119604
• Tox21_111159_1
• 4-tert-Amylphenol, analytical standard
• LS-1796
• 1-Hydroxy-4-(2-methyl-2-butyl)benzene
• NCGC00091655-01
• NCGC00091655-03
• NCGC00091655-04
• NCGC00091655-05
• NCGC00254041-01
• NCGC00259900-01
• AC-16506
• SMR001224530
• A0460
• AM20041188
• CS-0152629
• FT-0704191
• 4-(1,1-DIMETHYLPROPYL)PHENOL [HSDB]
• EN300-20303
• A24574
• E76129
• P-(1,1-Dimethylpropyl)phenoL;Para-tert-amylphenol
• W-109280
• Q26840951
• Z104477686
• InChI=1/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.9788	97.88%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6743	67.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8291	82.91%
OATP1B3 inhibitior	+	0.9585	95.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8697	86.97%
P-glycoprotein inhibitior	-	0.9873	98.73%
P-glycoprotein substrate	-	0.8819	88.19%
CYP3A4 substrate	-	0.6944	69.44%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3726	37.26%
CYP3A4 inhibition	-	0.7668	76.68%
CYP2C9 inhibition	-	0.6621	66.21%
CYP2C19 inhibition	-	0.8572	85.72%
CYP2D6 inhibition	-	0.8693	86.93%
CYP1A2 inhibition	+	0.5871	58.71%
CYP2C8 inhibition	+	0.4531	45.31%
CYP inhibitory promiscuity	-	0.7939	79.39%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5861	58.61%
Carcinogenicity (trinary)	Non-required	0.6836	68.36%
Eye corrosion	+	0.9828	98.28%
Eye irritation	+	0.9655	96.55%
Skin irritation	+	0.6225	62.25%
Skin corrosion	+	0.9004	90.04%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7437	74.37%
Micronuclear	-	0.9441	94.41%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.9333	93.33%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.5841	58.41%
Acute Oral Toxicity (c)	III	0.8113	81.13%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5419	54.19%
Thyroid receptor binding	-	0.5644	56.44%
Glucocorticoid receptor binding	-	0.8661	86.61%
Aromatase binding	-	0.6587	65.87%
PPAR gamma	-	0.8070	80.70%
Honey bee toxicity	-	0.9861	98.61%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9222	92.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	92.46%	98.35%
CHEMBL2581	P07339	Cathepsin D	92.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.37%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.13%	90.93%
CHEMBL2996	Q05655	Protein kinase C delta	85.41%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.91%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.50%	93.65%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	80.00%	93.00%

Plants that contains it

• Elsholtzia ciliata
• Mosla chinensis
• Paullinia cupana

Cross-Links

• PubChem: 6643
• NPASS: NPC27323
• ChEMBL: CHEMBL195693
• LOTUS: LTS0164534
• wikiData: Q26840951