Chemoinformaics analysis of Isovolubilin
Molecular Weight | 444.436 | nRot | 4 |
Heavy Atom Molecular Weight | 420.244 | nRig | 24 |
Exact Molecular Weight | 444.142 | nRing | 4 |
Solubility: LogS | -3.882 | nHRing | 2 |
Solubility: LogP | 2.008 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 9 | No. of Arom Bond | 17 |
nHA | 9 | APOL | 61.631 |
nHD | 4 | BPOL | 31.889 |
QED | 0.474 |
Synth | 3.877 |
Natural Product Likeliness | 1.636 |
NR-PPAR-gamma | 0.95 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.517 |
HIA | 0.408 |
CACO-2 | -5.364 |
MDCK | 0.000019 |
BBB | 0.067 |
PPB | 0.809113 |
VDSS | 0.887 |
FU | 0.131432 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.85 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.372 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.88 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.568 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.102 |
CL | 2.689 |
T12 | 0.175 |
hERG | 0.03 |
Ames | 0.398 |
ROA | 0.187 |
SkinSen | 0.044 |
Carcinogencity | 0.09 |
EI | 0.01 |
Respiratory | 0.104 |
NR-Aromatase | 0.555 |
Antiviral | Yes |
Prediction | 0.922213 |