Chemoinformaics analysis of (3AS,4S,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3-(2-ETHOXYPROPAN-2-YL)-5A,5B,8,8,11A,13B-HEXAMETHYL-2,3A,4,5,6,7,7A,9,10,11,11B,12,13,13A-TETRADECAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3,4,9-TRIOL
Molecular Weight | 504.796 | nRot | 3 |
Heavy Atom Molecular Weight | 448.348 | nRig | 0 |
Exact Molecular Weight | 504.418 | nRing | 5 |
Solubility: LogS | -3.201 | nHRing | 0 |
Solubility: LogP | 3.811 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | 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 | 93.9884 |
nHD | 3 | BPOL | 57.9156 |
QED | 0.564 |
Synth | 2.278 |
Natural Product Likeliness | 1.106 |
NR-PPAR-gamma | 0.282 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.9 |
HIA | 0.005 |
CACO-2 | -4.32 |
MDCK | 0.0000247 |
BBB | 0.912 |
PPB | 0.890802 |
VDSS | 1.175 |
FU | 0.118213 |
CYP1A2-inh | 0.785 |
CYP1A2-sub | 0.846 |
CYP2c19-inh | 0.244 |
CYP2c19-sub | 0.675 |
CYP2c9-inh | 0.205 |
CYP2c9-sub | 0.807 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.19 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.111 |
CL | 11.446 |
T12 | 0.529 |
hERG | 0.058 |
Ames | 0.006 |
ROA | 0.022 |
SkinSen | 0.78 |
Carcinogencity | 0.055 |
EI | 0.99 |
Respiratory | 0.218 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.639967 |