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(3S)-Heptan-3-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (3S)-Heptan-3-ol
IUPAC Name: (3S)-heptan-3-ol
Molecular Formula: C8H15O2
SMILES: CCCCC(CC)O
Inchi: 1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3/t7-/m0/s1
Inchi Key: RZKSECIXORKHQS-ZETCQYMHSA-N
Cas No: 26549-25-7

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 6998928
Zinc: ZINC2003567
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 143.20
Mass (g/mol) 116.12
Molar Refractivity 40.40
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 40.13
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 156.00 to 157.00
Vapor Pressure (mmHg@25.00 °C) 1.028
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 1.948
iLOGP 2.03
XLOGP3 2.88
WLOGP 0.95
MLOGP 1.96
ESOL Log S -2.21
ESOL Solubility (mg/ml) 0.878
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -3.38
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.67
Silicos-IT Solubility (mg/ml) 3.05
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.13
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.877
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.272
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