1,2,4,5-Tetraisopropylbenzene

Details

• Internal ID: 312469b6-fb81-4380-8ce4-934694bded8a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 1,2,4,5-tetra(propan-2-yl)benzene
• SMILES (Canonical): CC(C)C1=CC(=C(C=C1C(C)C)C(C)C)C(C)C
• SMILES (Isomeric): CC(C)C1=CC(=C(C=C1C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C18H30/c1-11(2)15-9-17(13(5)6)18(14(7)8)10-16(15)12(3)4/h9-14H,1-8H3
• InChI Key: ROXLYQQDLJJEBE-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀
• Molecular Weight: 246.40 g/mol
• Exact Mass: 246.234750957 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.18
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 635-11-0
• Benzene, 1,2,4,5-tetrakis(1-methylethyl)-
• Benzene, 1,2,4,5-tetraisopropyl-
• Tetraisopropylbenzene
• 1,2,4,5-tetrakis(1-methylethyl)benzene
• UNII-7Z46U64B61
• EINECS 211-227-1
• NSC-81275
• 7Z46U64B61
• NSC 81275
• RefChem:71466
• 211-227-1
• ROXLYQQDLJJEBE-UHFFFAOYSA-N
• 1,2,4,5-tetra(propan-2-yl)benzene
• 1,2,4,5-tetrakis(propan-2-yl)benzene
• NSC81275
• 1,4,5-Tetraisopropylbenzene
• SCHEMBL371433
• Benzene,2,4,5-tetraisopropyl-
• DTXSID90870739
• AKOS015889192
• 1,2,4,5-Tetraisopropylbenzene, 96%
• Benzene,2,4,5-tetrakis(1-methylethyl)-
• DB-092805
• NS00042004
• Q27269059

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.7373	73.73%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5928	59.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9671	96.71%
OATP1B3 inhibitior	+	0.9584	95.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9262	92.62%
P-glycoprotein inhibitior	-	0.8688	86.88%
P-glycoprotein substrate	-	0.9784	97.84%
CYP3A4 substrate	-	0.8242	82.42%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.7071	70.71%
CYP3A4 inhibition	-	0.9477	94.77%
CYP2C9 inhibition	-	0.8965	89.65%
CYP2C19 inhibition	-	0.8981	89.81%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	-	0.5950	59.50%
CYP2C8 inhibition	-	0.9959	99.59%
CYP inhibitory promiscuity	-	0.6360	63.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Warning	0.5098	50.98%
Eye corrosion	+	0.9634	96.34%
Eye irritation	+	0.7740	77.40%
Skin irritation	+	0.8748	87.48%
Skin corrosion	-	0.9801	98.01%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3808	38.08%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.8427	84.27%
skin sensitisation	+	0.9348	93.48%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.8175	81.75%
Nephrotoxicity	+	0.4604	46.04%
Acute Oral Toxicity (c)	III	0.7893	78.93%
Estrogen receptor binding	-	0.5723	57.23%
Androgen receptor binding	-	0.7777	77.77%
Thyroid receptor binding	+	0.5215	52.15%
Glucocorticoid receptor binding	-	0.7507	75.07%
Aromatase binding	-	0.7862	78.62%
PPAR gamma	-	0.7925	79.25%
Honey bee toxicity	-	0.9110	91.10%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9734	97.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	88.79%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.86%	97.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.69%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.36%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.55%	96.09%

Plants that contains it

• Chrysanthemum indicum

Cross-Links

• PubChem: 69456
• NPASS: NPC259118