Chemoinformaics analysis of Herbolide-E
Molecular Weight | 264.321 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 15 |
Exact Molecular Weight | 264.136 | nRing | 3 |
Solubility: LogS | -2.615 | nHRing | 1 |
Solubility: LogP | 2.011 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 41.5939 |
nHD | 2 | BPOL | 22.6681 |
QED | 0.671 |
Synth | 4.595 |
Natural Product Likeliness | 2.202 |
NR-PPAR-gamma | 0.476 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.932 |
HIA | 0.023 |
CACO-2 | -4.989 |
MDCK | 0.0000151 |
BBB | 0.051 |
PPB | 0.911873 |
VDSS | 1.595 |
FU | 0.13461 |
CYP1A2-inh | 0.227 |
CYP1A2-sub | 0.541 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.725 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.395 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.309 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.253 |
CL | 14.078 |
T12 | 0.672 |
hERG | 0.003 |
Ames | 0.025 |
ROA | 0.31 |
SkinSen | 0.128 |
Carcinogencity | 0.75 |
EI | 0.012 |
Respiratory | 0.819 |
NR-Aromatase | 0.901 |
Antiviral | Yes |
Prediction | 0.671716 |