(2E,6Z)-Nona-2,6-dien-1-ol
Common Name: |
(2E,6Z)-Nona-2,6-dien-1-ol |
IUPAC Name: |
(2E,6Z)-nona-2,6-dien-1-ol |
Molecular Formula: |
C9H16O |
SMILES: |
CCC=CCCC=CCO |
Inchi: |
1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3-,8-7+ |
Inchi Key: |
AMXYRHBJZOVHOL-ODYTWBPASA-N |
Cas No: |
28069-72-9 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
1 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
2 |
Name |
Value |
Molecular Weight (g/mol) |
140.22 |
Mass (g/mol) |
140.12 |
Molar Refractivity |
45.59 |
Net Charge |
|
HBD |
1 |
HBA |
1 |
Rt Bonds |
5 |
Rings |
|
TPSA |
20.23 |
Hetero Atoms |
1 |
Heavy Atoms |
10 |
Aromatic Heavy Atoms |
0 |
Melting Point (°C) |
|
Boiling Point (°C@760.00mm Hg) |
196.00 |
Vapor Pressure (mmHg@25.00 °C) |
0.054 |
Vapor Density (Air =1) |
>1 |
Fraction Csp3 |
0.56 |
LogP |
2.281 |
iLOGP |
2.52 |
XLOGP3 |
2.08 |
WLOGP |
2.28 |
MLOGP |
2.28 |
ESOL Log S |
-1.69 |
ESOL Solubility (mg/ml) |
2.86 |
ESOL Solubility (mol/l) |
0.02 |
ESOL Class: esol_class |
Very soluble |
Ali Log S |
-2.13 |
Ali Solubility (mg/ml) |
1.03 |
Ali Solubility (mol/l) |
0.01 |
Ali Class |
Soluble |
Silicos-IT LogSw |
-1.46 |
Silicos-IT Solubility (mg/ml) |
4.82 |
Silicos-IT Solubility (mol/l) |
0.03 |
Silicos-IT Class |
Soluble |
Name |
Value |
GI Absorption |
High |
BBB Permeable |
1 |
PgP Substrate |
0 |
Log Kp (cm/s) |
-5.68 |
Bioavailability Score |
0.55 |
Caco2 |
1 |
Human Intestinal Absorption |
1 |
Plasm Protein Binding |
0.442 |
CYP1A2 Inhibitor |
0 |
CYP2C19 Inhibitor |
0 |
CYP2C9 Inhibitor |
0 |
CYP2D6 inhibitor |
0 |
CYP3A4 inhibitor |
0 |
Ames mutagenesis |
0 |
Acute Oral Toxicity |
1.657 |
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 |
1 |
OATP2B1 inhibitor |
0 |
OCT1 inhibitor |
0 |
OCT2 inhibitor |
0 |