Chemoinformaics analysis of Isomontanic acid
Molecular Weight | 424.754 | nRot | 25 |
Heavy Atom Molecular Weight | 368.306 | nRig | 1 |
Exact Molecular Weight | 424.428 | nRing | 0 |
Solubility: LogS | -7.059 | nHRing | 0 |
Solubility: LogP | 11.331 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 85.7044 |
nHD | 1 | BPOL | 57.0476 |
QED | 0.148 |
Synth | 1.847 |
Natural Product Likeliness | 0.33 |
NR-PPAR-gamma | 0.912 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.231 |
MDCK | 0.0000071 |
BBB | 0.005 |
PPB | 0.988219 |
VDSS | 1.995 |
FU | 0.00594374 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.138 |
CYP2c19-inh | 0.149 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.998 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.011 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.006 |
CL | 2.96 |
T12 | 0.107 |
hERG | 0.227 |
Ames | 0.003 |
ROA | 0.008 |
SkinSen | 0.962 |
Carcinogencity | 0.023 |
EI | 0.915 |
Respiratory | 0.716 |
NR-Aromatase | 0.089 |
Antiviral | No |
Prediction | 0.620711 |