Chemoinformaics analysis of 3,11-Tetradecadien-1-ol
Molecular Weight | 210.361 | nRot | 10 |
Heavy Atom Molecular Weight | 184.153 | nRig | 2 |
Exact Molecular Weight | 210.198 | nRing | 0 |
Solubility: LogS | -4.376 | nHRing | 0 |
Solubility: LogP | 4.924 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 41.5186 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.422 |
Synth | 2.536 |
Natural Product Likeliness | 1.572 |
NR-PPAR-gamma | 0.299 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.837 |
HIA | 0.005 |
CACO-2 | -4.323 |
MDCK | 0.0000198 |
BBB | 0.564 |
PPB | 0.959076 |
VDSS | 2.193 |
FU | 0.0366262 |
CYP1A2-inh | 0.91 |
CYP1A2-sub | 0.187 |
CYP2c19-inh | 0.331 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.301 |
CYP2c9-sub | 0.919 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.234 |
CYP3a4-inh | 0.334 |
CYP3a4-sub | 0.073 |
CL | 10.032 |
T12 | 0.466 |
hERG | 0.028 |
Ames | 0.01 |
ROA | 0.008 |
SkinSen | 0.964 |
Carcinogencity | 0.158 |
EI | 0.989 |
Respiratory | 0.042 |
NR-Aromatase | 0.165 |
Antiviral | Yes |
Prediction | 0.79991 |