Chemoinformaics analysis of (4AR,4BS,6AS,11AS,11BR)-2-HYDROXY-1,1,4A,6A,7,11A-HEXAMETHYL-10-PROP-1-EN-2-YL-2,3,4,4B,6,9,10,11,11B,12-DECAHYDROINDENO[2,1-A]PHENANTHREN-5-ONE
Molecular Weight | 434.664 | nRot | 1 |
Heavy Atom Molecular Weight | 392.328 | nRig | 27 |
Exact Molecular Weight | 434.318 | nRing | 5 |
Solubility: LogS | -5.812 | nHRing | 0 |
Solubility: LogP | 6.009 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 79.7093 |
nHD | 1 | BPOL | 43.0027 |
QED | 0.453 |
Synth | 5.363 |
Natural Product Likeliness | 2.408 |
NR-PPAR-gamma | 0.819 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.99 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -4.867 |
MDCK | 0.000012 |
BBB | 0.566 |
PPB | 0.909223 |
VDSS | 1.852 |
FU | 0.0552749 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.683 |
CYP2c19-inh | 0.149 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.287 |
CYP2c9-sub | 0.205 |
CYP2d6-inh | 0.057 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.907 |
CYP3a4-sub | 0.782 |
CL | 12.458 |
T12 | 0.009 |
hERG | 0.006 |
Ames | 0.005 |
ROA | 0.301 |
SkinSen | 0.014 |
Carcinogencity | 0.463 |
EI | 0.013 |
Respiratory | 0.974 |
NR-Aromatase | 0.932 |
Antiviral | Yes |
Prediction | 0.702282 |