Chemoinformaics analysis of Neohecogenin
Molecular Weight | 444.656 | nRot | 0 |
Heavy Atom Molecular Weight | 400.304 | nRig | 31 |
Exact Molecular Weight | 444.324 | nRing | 6 |
Solubility: LogS | -4.419 | nHRing | 2 |
Solubility: LogP | 5.292 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | 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 | 28 | 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 | 79.3069 |
nHD | 1 | BPOL | 48.4811 |
QED | 0.546 |
Synth | 5.686 |
Natural Product Likeliness | 2.653 |
NR-PPAR-gamma | 0.585 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.975 |
HIA | 0.003 |
CACO-2 | -4.896 |
MDCK | 0.0000152 |
BBB | 0.855 |
PPB | 0.678909 |
VDSS | 1.345 |
FU | 0.127536 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.547 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.882 |
CYP2c9-inh | 0.119 |
CYP2c9-sub | 0.028 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.94 |
CYP3a4-sub | 0.439 |
CL | 19.309 |
T12 | 0.169 |
hERG | 0.716 |
Ames | 0.03 |
ROA | 0.727 |
SkinSen | 0.955 |
Carcinogencity | 0.642 |
EI | 0.137 |
Respiratory | 0.987 |
NR-Aromatase | 0.14 |
Antiviral | Yes |
Prediction | 0.745493 |