Chemoinformaics analysis of (3R,3AS,4S,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-4,9-DIHYDROXY-3-(2-HYDROXYPROPAN-2-YL)-5A,5B,8,8,11A,13B-HEXAMETHYL-2,3,3A,4,5,6,7A,9,10,11,11B,12,13,13A-TETRADECAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-7-ONE
Molecular Weight | 474.726 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 30 |
Exact Molecular Weight | 474.371 | nRing | 5 |
Solubility: LogS | -5.109 | nHRing | 0 |
Solubility: LogP | 4.78 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 86.6477 |
nHD | 3 | BPOL | 51.0284 |
QED | 0.517 |
Synth | 3.313 |
Natural Product Likeliness | 1.306 |
NR-PPAR-gamma | 0.942 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.948 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.875 |
MDCK | 0.0000154 |
BBB | 0.126 |
PPB | 0.994917 |
VDSS | 0.333 |
FU | 0.00860219 |
CYP1A2-inh | 0.112 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.956 |
CYP2c19-sub | 0.594 |
CYP2c9-inh | 0.962 |
CYP2c9-sub | 0.969 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.419 |
CYP3a4-inh | 0.57 |
CYP3a4-sub | 0.718 |
CL | 2.843 |
T12 | 0.105 |
hERG | 0.032 |
Ames | 0.61 |
ROA | 0.984 |
SkinSen | 0.169 |
Carcinogencity | 0.281 |
EI | 0.105 |
Respiratory | 0.738 |
NR-Aromatase | 0.188 |
Antiviral | No |
Prediction | 0.572089 |