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Hotrienol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Hotrienol
IUPAC Name: (5E)-3,7-dimethylocta-1,5,7-trien-3-ol
Molecular Formula: C10H16O
SMILES: CC(=C)C=CCC(C)(C=C)O
Inchi: 1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+
Inchi Key: ZJIQIJIQBTVTDY-VOTSOKGWSA-N
Cas No: 20053-88-7

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: 5366264
Zinc: ZINC5158140
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 152.12
Molar Refractivity 49.96
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 229.00 to 230.00
Vapor Pressure (mmHg@25.00 °C) 0.014
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2.446
iLOGP 2.50
XLOGP3 2.78
WLOGP 2.45
MLOGP 2.49
ESOL Log S -2.27
ESOL Solubility (mg/ml) 0.815
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.86
Ali Solubility (mg/ml) 0.21
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.50
Silicos-IT Solubility (mg/ml) 4.84
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.25
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.571
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.829
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