Chemoinformaics analysis of Pinosylvin
Molecular Weight | 212.248 | nRot | 2 |
Heavy Atom Molecular Weight | 200.152 | nRig | 13 |
Exact Molecular Weight | 212.084 | nRing | 2 |
Solubility: LogS | -2.698 | nHRing | 0 |
Solubility: LogP | 3.35 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 32.9855 |
nHD | 2 | BPOL | 12.0385 |
QED | 0.75 |
Synth | 1.944 |
Natural Product Likeliness | 0.579 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.553 |
Pgp-sub | 0.077 |
HIA | 0.011 |
CACO-2 | -4.947 |
MDCK | 0.000016 |
BBB | 0.093 |
PPB | 0.973854 |
VDSS | 1.174 |
FU | 0.0225013 |
CYP1A2-inh | 0.99 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0.482 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.383 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.75 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.82 |
CYP3a4-sub | 0.155 |
CL | 13.611 |
T12 | 0.919 |
hERG | 0.102 |
Ames | 0.174 |
ROA | 0.134 |
SkinSen | 0.958 |
Carcinogencity | 0.109 |
EI | 0.976 |
Respiratory | 0.728 |
NR-Aromatase | 0.138 |
Antiviral | No |
Prediction | 0.720065 |