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Nopyl acetate, (-)-

Odors

Receptor Interaction

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

General Information

Common Name: Nopyl acetate, (-)-
IUPAC Name: 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl acetate
Molecular Formula: C21H25NO5
SMILES: CC(=O)OCCC1=CCC2CC1C2(C)C
Inchi: 1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3/t11-,12-/m0/s1
Inchi Key: AWNOGHRWORTNEI-RYUDHWBXSA-N
Cas No: 35836-72-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 929336
Zinc: ZINC519934
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 371.43
Mass (g/mol) 208.146
Molar Refractivity 104.41
Net Charge
HBD 1
HBA 5
Rt Bonds 10
Rings 3
TPSA 66.02
Hetero Atoms 2
Heavy Atoms 27
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 253.00 
Vapor Pressure (mmHg@25.00 °C) 0.00751
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 2.932
iLOGP 3.69
XLOGP3 2.72
WLOGP 2.98
MLOGP 2.03
ESOL Log S -3.53
ESOL Solubility (mg/ml) 0.111
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.76
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -6.27
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.798
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.206
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 1
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