Chemoinformaics analysis of Pterocarpin
Molecular Weight | 298.294 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 24 |
Exact Molecular Weight | 298.084 | nRing | 5 |
Solubility: LogS | -6.156 | nHRing | 3 |
Solubility: LogP | 3.718 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 41.7351 |
nHD | 0 | BPOL | 22.7249 |
QED | 0.81 |
Synth | 3.245 |
Natural Product Likeliness | 1.584 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.501 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.953 |
MDCK | 0.0000532 |
BBB | 0.137 |
PPB | 0.976586 |
VDSS | 0.803 |
FU | 0.0234225 |
CYP1A2-inh | 0.882 |
CYP1A2-sub | 0.901 |
CYP2c19-inh | 0.972 |
CYP2c19-sub | 0.796 |
CYP2c9-inh | 0.9 |
CYP2c9-sub | 0.898 |
CYP2d6-inh | 0.929 |
CYP2d6-sub | 0.921 |
CYP3a4-inh | 0.957 |
CYP3a4-sub | 0.751 |
CL | 12.683 |
T12 | 0.149 |
hERG | 0.12 |
Ames | 0.951 |
ROA | 0.122 |
SkinSen | 0.348 |
Carcinogencity | 0.757 |
EI | 0.288 |
Respiratory | 0.709 |
NR-Aromatase | 0.299 |
Antiviral | Yes |
Prediction | 0.809529 |