Chemoinformaics analysis of Samogenin
Molecular Weight | 432.645 | nRot | 0 |
Heavy Atom Molecular Weight | 388.293 | nRig | 30 |
Exact Molecular Weight | 432.324 | nRing | 6 |
Solubility: LogS | -5.031 | nHRing | 2 |
Solubility: LogP | 4.636 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 77.6369 |
nHD | 2 | BPOL | 47.6131 |
QED | 0.579 |
Synth | 5.384 |
Natural Product Likeliness | 3.293 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.248 |
Pgp-sub | 0.002 |
HIA | 0.011 |
CACO-2 | -4.86 |
MDCK | 0.0000913 |
BBB | 0.622 |
PPB | 0.970472 |
VDSS | 1.546 |
FU | 0.0198117 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.395 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.914 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.193 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.869 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.266 |
CL | 25.244 |
T12 | 0.041 |
hERG | 0.11 |
Ames | 0.064 |
ROA | 0.474 |
SkinSen | 0.895 |
Carcinogencity | 0.026 |
EI | 0.009 |
Respiratory | 0.624 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.733435 |