Chemoinformaics analysis of Isoacoron
Molecular Weight | 236.355 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 13 |
Exact Molecular Weight | 236.178 | nRing | 2 |
Solubility: LogS | -2.94 | nHRing | 0 |
Solubility: LogP | 2.632 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 42.657 |
nHD | 0 | BPOL | 25.813 |
QED | 0.7 |
Synth | 4.749 |
Natural Product Likeliness | 2.589 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.57 |
MDCK | 0.0000215 |
BBB | 0.923 |
PPB | 0.65462 |
VDSS | 1.328 |
FU | 0.266182 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.333 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.899 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.207 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.537 |
CYP3a4-inh | 0.178 |
CYP3a4-sub | 0.367 |
CL | 18.294 |
T12 | 0.558 |
hERG | 0.007 |
Ames | 0.025 |
ROA | 0.627 |
SkinSen | 0.027 |
Carcinogencity | 0.088 |
EI | 0.12 |
Respiratory | 0.104 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.909736 |