Chemoinformaics analysis of Hecogenin
Molecular Weight | 430.629 | nRot | 0 |
Heavy Atom Molecular Weight | 388.293 | nRig | 31 |
Exact Molecular Weight | 430.308 | nRing | 6 |
Solubility: LogS | -4.996 | nHRing | 2 |
Solubility: LogP | 4.111 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | 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 | 42 | 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 | 76.3033 |
nHD | 1 | BPOL | 46.4747 |
QED | 0.589 |
Synth | 5.392 |
Natural Product Likeliness | 3.221 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.864 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.891 |
MDCK | 0.0000653 |
BBB | 0.95 |
PPB | 0.917937 |
VDSS | 1.6 |
FU | 0.0243703 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.578 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.953 |
CYP2c9-inh | 0.132 |
CYP2c9-sub | 0.126 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.81 |
CYP3a4-inh | 0.145 |
CYP3a4-sub | 0.618 |
CL | 25.174 |
T12 | 0.065 |
hERG | 0.032 |
Ames | 0.021 |
ROA | 0.847 |
SkinSen | 0.728 |
Carcinogencity | 0.065 |
EI | 0.01 |
Respiratory | 0.833 |
NR-Aromatase | 0.114 |
Antiviral | Yes |
Prediction | 0.767107 |