3-Cyclopentene-1-butanol, beta,2,2,3-tetramethyl-delta-methylene-
| Common Name: |
3-Cyclopentene-1-butanol, beta,2,2,3-tetramethyl-delta-methylene- |
| IUPAC Name: |
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-1-ol |
| Molecular Formula: |
C17H32O3 |
| SMILES: |
CC1=CCC(C1(C)C)C(=C)CC(C)CO |
| Inchi: |
1S/C14H24O/c1-10(9-15)8-11(2)13-7-6-12(3)14(13,4)5/h6,10,13,15H,2,7-9H2,1,3-5H3 |
| Inchi Key: |
DGHXZJZALPECTJ-UHFFFAOYSA-N |
| Cas No: |
104864-90-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
284.43 |
| Mass (g/mol) |
208.183 |
| Molar Refractivity |
83.87 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
35.53 |
| Hetero Atoms |
1 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
295.28 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.94 |
| LogP |
3.554 |
| iLOGP |
3.94 |
| XLOGP3 |
4.51 |
| WLOGP |
4.34 |
| MLOGP |
3.16 |
| ESOL Log S |
-3.98 |
| ESOL Solubility (mg/ml) |
0.03 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.98 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.96 |
| Silicos-IT Solubility (mg/ml) |
0.03 |
| 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) |
-4.83 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.589 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.899 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
