Chemoinformaics analysis of (3R,3AS,4S,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3-(2-HYDROXYPROPAN-2-YL)-5A,5B,8,8,11A,13B-HEXAMETHYL-1,2,3,3A,4,5,6,7,7A,9,10,11,11B,12,13,13A-HEXADECAHYDROCYCLOPENTA[A]CHRYSENE-4,9-DIOL
Molecular Weight | 460.743 | nRot | 1 |
Heavy Atom Molecular Weight | 408.327 | nRig | 20 |
Exact Molecular Weight | 460.392 | nRing | 5 |
Solubility: LogS | -3.755 | nHRing | 0 |
Solubility: LogP | 2.989 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 87.1792 |
nHD | 3 | BPOL | 52.1668 |
QED | 0.865 |
Synth | 3.143 |
Natural Product Likeliness | 1.859 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.855 |
MDCK | 0.0000207 |
BBB | 0.077 |
PPB | 0.980101 |
VDSS | 1.108 |
FU | 0.0232354 |
CYP1A2-inh | 0.845 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.954 |
CYP2c19-sub | 0.83 |
CYP2c9-inh | 0.817 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.861 |
CYP2d6-sub | 0.932 |
CYP3a4-inh | 0.751 |
CYP3a4-sub | 0.652 |
CL | 10.227 |
T12 | 0.241 |
hERG | 0.075 |
Ames | 0.858 |
ROA | 0.155 |
SkinSen | 0.725 |
Carcinogencity | 0.694 |
EI | 0.464 |
Respiratory | 0.341 |
NR-Aromatase | 0.831 |
Antiviral | No |
Prediction | 0.66914 |