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Terpin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Terpin
IUPAC Name: 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol
Molecular Formula: C10H20O2
SMILES: CC1(CCC(CC1)C(C)(C)O)O
Inchi: 1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3
Inchi Key: RBNWAMSGVWEHFP-UHFFFAOYSA-N
Cas No: 80-53-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 6651
Zinc: ZINC2137
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.26
Mass (g/mol) 172.146
Molar Refractivity 50.47
Net Charge
HBD 2
HBA 2
Rt Bonds 1
Rings 1
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 116.00 to 118.00 @ 3.00 mm Hg
Boiling Point (°C@760.00mm Hg) 260.00 to 263.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.698
iLOGP 2.22
XLOGP3 1.19
WLOGP 1.70
MLOGP 1.52
ESOL Log S -1.59
ESOL Solubility (mg/ml) 4.41
ESOL Solubility (mol/l) 0.026
ESOL Class: esol_class Very soluble
Ali Log S -1.64
Ali Solubility (mg/ml) 3.99
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.36
Silicos-IT Solubility (mg/ml) 7.5
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.51
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.759
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.24
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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