Chemoinformaics analysis of Herbolide-H
Molecular Weight | 250.338 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 16 |
Exact Molecular Weight | 250.157 | nRing | 2 |
Solubility: LogS | -2.574 | nHRing | 1 |
Solubility: LogP | 2.388 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 42.1254 |
nHD | 1 | BPOL | 24.6746 |
QED | 0.531 |
Synth | 4.731 |
Natural Product Likeliness | 3.055 |
NR-PPAR-gamma | 0.031 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.115 |
CACO-2 | -4.472 |
MDCK | 0.0000239 |
BBB | 0.989 |
PPB | 0.551935 |
VDSS | 1.102 |
FU | 0.456898 |
CYP1A2-inh | 0.119 |
CYP1A2-sub | 0.287 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.59 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.391 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.283 |
CYP3a4-inh | 0.116 |
CYP3a4-sub | 0.274 |
CL | 6.465 |
T12 | 0.141 |
hERG | 0.013 |
Ames | 0.071 |
ROA | 0.214 |
SkinSen | 0.041 |
Carcinogencity | 0.191 |
EI | 0.044 |
Respiratory | 0.651 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.904736 |