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Isopropyl alcohol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 90 mg/cu m

General Information

Common Name: Isopropyl alcohol
IUPAC Name: propan-2-ol
Molecular Formula: C3H8O
SMILES: CC(C)O
Inchi: 1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
Inchi Key: KFZMGEQAYNKOFK-UHFFFAOYSA-N
Cas No: 67-63-0

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 3776
Zinc: ZINC901159
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 60.10
Mass (g/mol) 60.058
Molar Refractivity 17.70
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -83.00 to -81.00
Boiling Point (°C@760.00mm Hg) 82.00 to 83.00
Vapor Pressure (mmHg@25.00 °C) 81.332
Vapor Density (Air =1) 2.1
Fraction Csp3 1.00
LogP 0.387
iLOGP 1.38
XLOGP3 0.34
WLOGP 0.39
MLOGP 0.29
ESOL Log S -0.43
ESOL Solubility (mg/ml) 22.5
ESOL Solubility (mol/l) 0.374
ESOL Class: esol_class Very soluble
Ali Log S -0.33
Ali Solubility (mg/ml) 28.2
Ali Solubility (mol/l) 0.47
Ali Class Very soluble
Silicos-IT LogSw 0.05
Silicos-IT Solubility (mg/ml) 67
Silicos-IT Solubility (mol/l) 1.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.43
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.495
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.503
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