Chemoinformaics analysis of 9,12,15-Octadecatrien-1-ol
Molecular Weight | 264.453 | nRot | 13 |
Heavy Atom Molecular Weight | 232.197 | nRig | 3 |
Exact Molecular Weight | 264.245 | nRing | 0 |
Solubility: LogS | -5.04 | nHRing | 0 |
Solubility: LogP | 5.523 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 52.1994 |
nHD | 1 | BPOL | 32.1026 |
QED | 0.34 |
Synth | 2.643 |
Natural Product Likeliness | 1.46 |
NR-PPAR-gamma | 0.072 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.024 |
CACO-2 | -4.934 |
MDCK | 0.0000305 |
BBB | 0.021 |
PPB | 1.00071 |
VDSS | 2.079 |
FU | 0.00912727 |
CYP1A2-inh | 0.711 |
CYP1A2-sub | 0.187 |
CYP2c19-inh | 0.428 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.424 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.448 |
CYP2d6-sub | 0.676 |
CYP3a4-inh | 0.565 |
CYP3a4-sub | 0.063 |
CL | 3.135 |
T12 | 0.852 |
hERG | 0.039 |
Ames | 0.002 |
ROA | 0.002 |
SkinSen | 0.966 |
Carcinogencity | 0.04 |
EI | 0.955 |
Respiratory | 0.068 |
NR-Aromatase | 0.149 |
Antiviral | Yes |
Prediction | 0.627338 |