Labd-14-ene-8,13-diol, (13R)- Woody Weed Sweet Clary sage Balsamic Amber 515-03-7 515-03-7 Amber Balsamic Clary sage Sweet Weed Woody Common Name :Labd-14-ene-8,13-diol, (13R)- IUPAC Name :(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol Molecular Formula :C20H36O2 SMILES :CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C Inchi :1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15?,16-,18+,19+,20-/m1/s1 Inchi Key :XVULBTBTFGYVRC-FFADBYAMSA-N Cas No :515-03-7
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 308.50 Mass (g/mol) 308.272 Molar Refractivity 95.43 Net Charge HBD 2 HBA 2 Rt Bonds 4 Rings 2 TPSA 40.46 Hetero Atoms 2 Heavy Atoms 22 Aromatic Heavy Atoms 0 Melting Point (°C) 105.00 to 107.00 Boiling Point (°C@760.00mm Hg) 218.00 to 220.00 @ 19.00 mm Hg Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.90 LogP 4.697 iLOGP 3.56 XLOGP3 4.93 WLOGP 4.70 MLOGP 3.93 ESOL Log S -4.59 ESOL Solubility (mg/ml) 0.008 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Moderately soluble Ali Log S -5.52 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -4.24 Silicos-IT Solubility (mg/ml) 0.02 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Moderately soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -4.68 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.788 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 1 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.931 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 0 Hepatotoxicity 0 Androgen Receptor Binding 0 Aromatase Binding 0 Estrogen Receptor Binding 1 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 1 OCT2 inhibitor 0
