Chemoinformaics analysis of ERVATINE
Molecular Weight | 400.475 | nRot | 3 |
Heavy Atom Molecular Weight | 372.251 | nRig | 25 |
Exact Molecular Weight | 400.2 | nRing | 6 |
Solubility: LogS | -3.6 | nHRing | 4 |
Solubility: LogP | 2.207 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 22 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 61.6202 |
nHD | 2 | BPOL | 35.5778 |
QED | 0.747 |
Synth | 6.196 |
Natural Product Likeliness | 1.333 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.026 |
Pgp-sub | 0.041 |
HIA | 0.562 |
CACO-2 | -5.106 |
MDCK | 0.0000429 |
BBB | 0.825 |
PPB | 0.650233 |
VDSS | 1.536 |
FU | 0.40781 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.898 |
CYP2c19-inh | 0.311 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.337 |
CYP2c9-sub | 0.378 |
CYP2d6-inh | 0.741 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.809 |
CYP3a4-sub | 0.915 |
CL | 9.483 |
T12 | 0.174 |
hERG | 0.066 |
Ames | 0.107 |
ROA | 0.871 |
SkinSen | 0.032 |
Carcinogencity | 0.822 |
EI | 0.008 |
Respiratory | 0.173 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.640284 |