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beta-Eudesmol

Odors

Receptor Interaction

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

General Information

Common Name: beta-Eudesmol
IUPAC Name: 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol
Molecular Formula: C15H26O
SMILES: CC12CCCC(=C)C1CC(CC2)C(C)(C)O
Inchi: 1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1
Inchi Key: BOPIMTNSYWYZOC-VNHYZAJKSA-N
Cas No: 473-15-4

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 91457
Zinc: ZINC4098262
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.37
Mass (g/mol) 222.198
Molar Refractivity 70.46
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 2
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 72.00 to 74.00
Boiling Point (°C@760.00mm Hg) 301.00 to 302.00
Vapor Pressure (mmHg@25.00 °C) 0.0001
Vapor Density (Air =1)
Fraction Csp3 0.87
LogP 3.92
iLOGP 3.11
XLOGP3 3.74
WLOGP 3.92
MLOGP 3.67
ESOL Log S -3.51
ESOL Solubility (mg/ml) 0.069
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.86
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.21
Silicos-IT Solubility (mg/ml) 0.14
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) -5.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.299
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.346
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 0
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0