Chemoinformaics analysis of 12A-DEHYDRO-6-HYDROXYSUMATROL
Molecular Weight | 424.405 | nRot | 3 |
Heavy Atom Molecular Weight | 404.245 | nRig | 27 |
Exact Molecular Weight | 424.116 | nRing | 5 |
Solubility: LogS | -4.823 | nHRing | 3 |
Solubility: LogP | 3.038 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 58.1619 |
nHD | 2 | BPOL | 29.6121 |
QED | 0.616 |
Synth | 4.061 |
Natural Product Likeliness | 2.29 |
NR-PPAR-gamma | 0.71 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.339 |
Pgp-sub | 0.532 |
HIA | 0.08 |
CACO-2 | -5.354 |
MDCK | 0.0000192 |
BBB | 0.011 |
PPB | 0.833455 |
VDSS | 0.867 |
FU | 0.116353 |
CYP1A2-inh | 0.092 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.14 |
CYP2c19-sub | 0.582 |
CYP2c9-inh | 0.581 |
CYP2c9-sub | 0.816 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.659 |
CYP3a4-inh | 0.163 |
CYP3a4-sub | 0.51 |
CL | 4.257 |
T12 | 0.345 |
hERG | 0.002 |
Ames | 0.618 |
ROA | 0.786 |
SkinSen | 0.147 |
Carcinogencity | 0.373 |
EI | 0.048 |
Respiratory | 0.935 |
NR-Aromatase | 0.844 |
Antiviral | Yes |
Prediction | 0.739583 |