Chemoinformaics analysis of nimbocinol
Molecular Weight | 408.538 | nRot | 1 |
Heavy Atom Molecular Weight | 376.282 | nRig | 27 |
Exact Molecular Weight | 408.23 | nRing | 5 |
Solubility: LogS | -4.685 | nHRing | 1 |
Solubility: LogP | 3.245 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 4 | APOL | 67.9654 |
nHD | 1 | BPOL | 35.5746 |
QED | 0.721 |
Synth | 5.001 |
Natural Product Likeliness | 3.421 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.005 |
HIA | 0.007 |
CACO-2 | -5.106 |
MDCK | 0.0000228 |
BBB | 0.817 |
PPB | 0.95087 |
VDSS | 2.222 |
FU | 0.0575472 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.808 |
CYP2c19-inh | 0.291 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.405 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0.103 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.803 |
CYP3a4-sub | 0.856 |
CL | 12.619 |
T12 | 0.077 |
hERG | 0.016 |
Ames | 0.009 |
ROA | 0.916 |
SkinSen | 0.074 |
Carcinogencity | 0.815 |
EI | 0.452 |
Respiratory | 0.982 |
NR-Aromatase | 0.736 |
Antiviral | Yes |
Prediction | 0.726272 |