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(4Z)-4,11,11-Trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (4Z)-4,11,11-Trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
IUPAC Name: (4Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Molecular Formula: C7H10O2
SMILES: CC1=CCCC(=C)C2CC(C2CC1)(C)C
Inchi: 1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-
Inchi Key: NPNUFJAVOOONJE-WDZFZDKYSA-N
Cas No: 13877-93-5

Functional Group

Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5322111
Zinc: ZINC967541
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.15
Mass (g/mol) 204.188
Molar Refractivity 36.10
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 2
TPSA 26.30
Hetero Atoms 0
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 254.00 to 257.00
Vapor Pressure (mmHg@25.00 °C) 0.013
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 4.725
iLOGP 2.24
XLOGP3 1.58
WLOGP 1.29
MLOGP 1.42
ESOL Log S -1.42
ESOL Solubility (mg/ml) 4.8
ESOL Solubility (mol/l) 0.038
ESOL Class: esol_class Very soluble
Ali Log S -1.74
Ali Solubility (mg/ml) 2.28
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.48
Silicos-IT Solubility (mg/ml) 41.6
Silicos-IT Solubility (mol/l) 0.33
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.832
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.366
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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