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4-Isopropylcyclohexanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Isopropylcyclohexanol
IUPAC Name: 4-propan-2-ylcyclohexan-1-ol
Molecular Formula: C9H18O
SMILES: CC(C)C1CCC(CC1)O
Inchi: 1S/C9H18O/c1-7(2)8-3-5-9(10)6-4-8/h7-10H,3-6H2,1-2H3
Inchi Key: DKKRDMLKVSKFMJ-UHFFFAOYSA-N
Cas No: 4621-04--9

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 20739
Zinc: ZINC100009724
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.24
Mass (g/mol) 142.136
Molar Refractivity 44.42
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 202.00 to 203.00
Vapor Pressure (mmHg@25.00 °C) 0.068
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.194
iLOGP 2.32
XLOGP3 2.58
WLOGP 2.19
MLOGP 2.15
ESOL Log S -2.28
ESOL Solubility (mg/ml) 0.744
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.65
Ali Solubility (mg/ml) 0.32
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.31
Silicos-IT Solubility (mg/ml) 7
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.34
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.699
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.913
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