Chemoinformaics analysis of ISOMOLVIZARIN 1
Molecular Weight | 594.874 | nRot | 23 |
Heavy Atom Molecular Weight | 532.378 | nRig | 17 |
Exact Molecular Weight | 594.45 | nRing | 3 |
Solubility: LogS | -5.373 | nHRing | 3 |
Solubility: LogP | 6.53 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 35 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 105.405 |
nHD | 2 | BPOL | 69.1428 |
QED | 0.094 |
Synth | 4.698 |
Natural Product Likeliness | 1.599 |
NR-PPAR-gamma | 0.906 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.076 |
Pgp-sub | 0.061 |
HIA | 0.073 |
CACO-2 | -4.982 |
MDCK | 0.00000782 |
BBB | 0.009 |
PPB | 0.975285 |
VDSS | 1.244 |
FU | 0.015223 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.431 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.958 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.231 |
CYP3a4-inh | 0.271 |
CYP3a4-sub | 0.073 |
CL | 7.686 |
T12 | 0.049 |
hERG | 0.182 |
Ames | 0.11 |
ROA | 0.056 |
SkinSen | 0.958 |
Carcinogencity | 0.049 |
EI | 0.015 |
Respiratory | 0.838 |
NR-Aromatase | 0.857 |
Antiviral | No |
Prediction | 0.699519 |