Labd-14-ene-8,13-diol, (13R)-
| 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 |
