Spiro(1,4-methanonaphthalene-2(1H),2'-oxirane), 3,4,4a,5,8,8a-hexahydro-3',7-dimethyl-
| Common Name: |
Spiro(1,4-methanonaphthalene-2(1H),2'-oxirane), 3,4,4a,5,8,8a-hexahydro-3',7-dimethyl- |
| IUPAC Name: |
3,4'-dimethylspiro[oxirane-2,10'-tricyclo[6.2.1.02,7]undec-4-ene] |
| Molecular Formula: |
C14H20O |
| SMILES: |
CC1C2(O1)CC3CC2C4C3CC=C(C4)C |
| Inchi: |
1S/C14H20O/c1-8-3-4-11-10-6-13(12(11)5-8)14(7-10)9(2)15-14/h3,9-13H,4-7H2,1-2H3 |
| Inchi Key: |
VKPRTBDRPNWOGL-UHFFFAOYSA-N |
| Cas No: |
41816-03-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.31 |
| Mass (g/mol) |
204.151 |
| Molar Refractivity |
61.60 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
4 |
| TPSA |
12.53 |
| Hetero Atoms |
1 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
203 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.86 |
| LogP |
3.156 |
| iLOGP |
3.05 |
| XLOGP3 |
2.53 |
| WLOGP |
3.16 |
| MLOGP |
3.41 |
| ESOL Log S |
-2.70 |
| ESOL Solubility (mg/ml) |
0.407 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.44 |
| Ali Solubility (mg/ml) |
0.74 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.31 |
| Silicos-IT Solubility (mg/ml) |
1.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.75 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.843 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.603 |
| 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 |
