Chemoinformaics analysis of WITHAPERUVIN G
Molecular Weight | 502.604 | nRot | 2 |
Heavy Atom Molecular Weight | 464.3 | nRig | 32 |
Exact Molecular Weight | 502.257 | nRing | 7 |
Solubility: LogS | -3.628 | nHRing | 3 |
Solubility: LogP | 1.688 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 78.5141 |
nHD | 3 | BPOL | 45.0659 |
QED | 0.386 |
Synth | 6.191 |
Natural Product Likeliness | 3.166 |
NR-PPAR-gamma | 0.957 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.481 |
Pgp-sub | 0.444 |
HIA | 0.166 |
CACO-2 | -5.182 |
MDCK | 0.0000204 |
BBB | 0.957 |
PPB | 0.69701 |
VDSS | 1.486 |
FU | 0.2398 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.588 |
CYP3a4-sub | 0.924 |
CL | 13.062 |
T12 | 0.064 |
hERG | 0.044 |
Ames | 0.057 |
ROA | 0.991 |
SkinSen | 0.07 |
Carcinogencity | 0.909 |
EI | 0.008 |
Respiratory | 0.611 |
NR-Aromatase | 0.908 |
Antiviral | Yes |
Prediction | 0.825715 |