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1,2,4-Trimethylbenzene

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: 1,2,4-Trimethylbenzene
IUPAC Name: 1,2,4-trimethylbenzene
Molecular Formula: C9H12
SMILES: CC1=CC(=C(C=C1)C)C
Inchi: 1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
Inchi Key: GWHJZXXIDMPWGX-UHFFFAOYSA-N
Cas No: 95-63-6

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7247
Zinc: ZINC1692473
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.19
Mass (g/mol) 120.094
Molar Refractivity 41.34
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -44
Boiling Point (°C@760.00mm Hg) 168.00 to 170.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 2.612
iLOGP 2.28
XLOGP3 3.63
WLOGP 2.61
MLOGP 4.17
ESOL Log S -3.37
ESOL Solubility (mg/ml) 0.052
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.32
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.51
Silicos-IT Solubility (mg/ml) 0.04
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.756
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.552
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0