Chemoinformaics analysis of DI-(P-HYDROXY-CIS-STYRYL)-METHANE
Molecular Weight | 252.313 | nRot | 4 |
Heavy Atom Molecular Weight | 236.185 | nRig | 14 |
Exact Molecular Weight | 252.115 | nRing | 2 |
Solubility: LogS | -3.349 | nHRing | 0 |
Solubility: LogP | 3.915 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 40.6627 |
nHD | 2 | BPOL | 16.0513 |
QED | 0.855 |
Synth | 2.222 |
Natural Product Likeliness | 0.664 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.872 |
Pgp-sub | 0.015 |
HIA | 0.011 |
CACO-2 | -4.713 |
MDCK | 0.0000158 |
BBB | 0.172 |
PPB | 0.983534 |
VDSS | 1.169 |
FU | 0.0113897 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.823 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.58 |
CYP2c9-sub | 0.965 |
CYP2d6-inh | 0.628 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.899 |
CYP3a4-sub | 0.299 |
CL | 16.2 |
T12 | 0.93 |
hERG | 0.356 |
Ames | 0.03 |
ROA | 0.116 |
SkinSen | 0.977 |
Carcinogencity | 0.34 |
EI | 0.984 |
Respiratory | 0.941 |
NR-Aromatase | 0.423 |
Antiviral | No |
Prediction | 0.758421 |