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Caswell No. 264AB

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Caswell No. 264AB
IUPAC Name: (1R,5S,6R,7S,10R)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene
Molecular Formula: C15H26O
SMILES: CC1CCC(C2C13C2C(=CC3)C)C(C)C
Inchi: 1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1
Inchi Key: XUEHVOLRMXNRKQ-KHMAMNHCSA-N
Cas No: 17699-14-8

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 442359
Zinc: ZINC8234284
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.37
Mass (g/mol) 204.188
Molar Refractivity 68.30
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 3
TPSA 20.23
Hetero Atoms 0
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 245.00 to 246.00  
Vapor Pressure (mmHg@25.00 °C) 0.014
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 4.271
iLOGP 3.02
XLOGP3 4.04
WLOGP 3.75
MLOGP 3.81
ESOL Log S -3.70
ESOL Solubility (mg/ml) 0.045
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.17
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.41
Silicos-IT Solubility (mg/ml) 0.09
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) -4.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.042
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.142
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
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 1
OCT2 inhibitor 0