(1E,6Z)-7,11-Dimethyl-3-methylidenedodeca-1,6,10-trien-1-ol

Odors

Receptor Interaction

No receptors available

General Information

Common Name: (1E,6Z)-7,11-Dimethyl-3-methylidenedodeca-1,6,10-trien-1-ol
IUPAC Name: (1E,6Z)-7,11-dimethyl-3-methylidenedodeca-1,6,10-trien-1-ol
Molecular Formula: C15H24O
SMILES: CC(=CCC/C(=CCCC(=C)/C=C/O)/C)C
Inchi: 1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12,16H,4-6,8,10H2,1-3H3/b12-11+,14-9-
Inchi Key: RDIPOUVTTXVTHV-BVIMHVQXSA-N
Cas No: CAS-4

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 129830062
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 220.35
Mass (g/mol) 220.183
Molar Refractivity 73.89
Net Charge
HBD 1
HBA 1
Rt Bonds 7
Rings
TPSA 20.23
Hetero Atoms
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.47
LogP 5.5
iLOGP 3.36
XLOGP3 5.48
WLOGP 5.09
MLOGP 3.76
ESOL Log S -4.20
ESOL Solubility (mg/ml) 0.014
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.66
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.81
Silicos-IT Solubility (mg/ml) 0.34
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.75
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.68
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.852
Carcinogenicity (Binary) 1
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