Chemoinformaics analysis of MOLVIZARIN
Molecular Weight | 594.874 | nRot | 23 |
Heavy Atom Molecular Weight | 532.378 | nRig | 15 |
Exact Molecular Weight | 594.45 | nRing | 3 |
Solubility: LogS | -4.781 | nHRing | 3 |
Solubility: LogP | 7.829 | 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 | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 2 |
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 | 3 | BPOL | 68.2748 |
QED | 0.096 |
Synth | 4.641 |
Natural Product Likeliness | 1.143 |
NR-PPAR-gamma | 0.959 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.045 |
Pgp-sub | 0.036 |
HIA | 0.08 |
CACO-2 | -5.219 |
MDCK | 0.0000185 |
BBB | 0.01 |
PPB | 0.969667 |
VDSS | 1.45 |
FU | 0.0222365 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.599 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.232 |
CYP3a4-inh | 0.109 |
CYP3a4-sub | 0.03 |
CL | 8.327 |
T12 | 0.053 |
hERG | 0.021 |
Ames | 0.075 |
ROA | 0.262 |
SkinSen | 0.962 |
Carcinogencity | 0.025 |
EI | 0.009 |
Respiratory | 0.425 |
NR-Aromatase | 0.926 |
Antiviral | No |
Prediction | 0.711694 |