Chemoinformaics analysis of Clionasterol
Molecular Weight | 414.718 | nRot | 6 |
Heavy Atom Molecular Weight | 364.318 | nRig | 20 |
Exact Molecular Weight | 414.386 | nRing | 4 |
Solubility: LogS | -6.741 | nHRing | 0 |
Solubility: LogP | 7.915 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.5716 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.436 |
Synth | 4.388 |
Natural Product Likeliness | 2.681 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.968 |
Pgp-sub | 0.168 |
HIA | 0.002 |
CACO-2 | -4.624 |
MDCK | 0.0000103 |
BBB | 0.272 |
PPB | 0.928989 |
VDSS | 1.713 |
FU | 0.0122167 |
CYP1A2-inh | 0.089 |
CYP1A2-sub | 0.491 |
CYP2c19-inh | 0.119 |
CYP2c19-sub | 0.908 |
CYP2c9-inh | 0.245 |
CYP2c9-sub | 0.165 |
CYP2d6-inh | 0.108 |
CYP2d6-sub | 0.518 |
CYP3a4-inh | 0.523 |
CYP3a4-sub | 0.743 |
CL | 8.085 |
T12 | 0.037 |
hERG | 0.913 |
Ames | 0.003 |
ROA | 0.004 |
SkinSen | 0.962 |
Carcinogencity | 0.2 |
EI | 0.72 |
Respiratory | 0.598 |
NR-Aromatase | 0.04 |
Antiviral | No |
Prediction | 0.6863 |