Chemoinformaics analysis of (3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-4,4,8,10,14-pentamethyl-17-[(2r)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol
Molecular Weight | 937.485 | nRot | 2 |
Heavy Atom Molecular Weight | 832.653 | nRig | 26 |
Exact Molecular Weight | 936.778 | nRing | 10 |
Solubility: LogS | -4.725 | nHRing | 2 |
Solubility: LogP | 4.866 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 8 |
Atoms Count | 171 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 8 |
No. of Hydrogen atom | 104 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 60 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 175.16 |
nHD | 5 | BPOL | 107.806 |
QED | 0.453 |
Synth | 5.063 |
Natural Product Likeliness | 3.119 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.927 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.919 |
MDCK | 0.0000423 |
BBB | 0.048 |
PPB | 0.93166 |
VDSS | 0.929 |
FU | 0.0410684 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.339 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.921 |
CYP2c9-inh | 0.175 |
CYP2c9-sub | 0.502 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.564 |
CYP3a4-inh | 0.426 |
CYP3a4-sub | 0.296 |
CL | 6.156 |
T12 | 0.24 |
hERG | 0.12 |
Ames | 0.003 |
ROA | 0.181 |
SkinSen | 0.215 |
Carcinogencity | 0.007 |
EI | 0.083 |
Respiratory | 0.961 |
NR-Aromatase | 0.34 |
Antiviral | Yes |
Prediction | 0.85194 |