Chemoinformaics analysis of 1-[(3S,8R,9S,10R,11S,12S,13S,14S,17R)-3,11,12,14-TETRAHYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]ETHANONE
Molecular Weight | 364.482 | nRot | 1 |
Heavy Atom Molecular Weight | 332.226 | nRig | 22 |
Exact Molecular Weight | 364.225 | nRing | 4 |
Solubility: LogS | -1.233 | nHRing | 0 |
Solubility: LogP | 0.224 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 60.4174 |
nHD | 4 | BPOL | 32.9706 |
QED | 0.138 |
Synth | 4.99 |
Natural Product Likeliness | 2.344 |
NR-PPAR-gamma | 0.025 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.033 |
HIA | 0.959 |
CACO-2 | -5.73 |
MDCK | 0.0000827 |
BBB | 0.612 |
PPB | 0.534963 |
VDSS | 0.353 |
FU | 0.39372 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.059 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.144 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.525 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.144 |
CYP3a4-inh | 0.136 |
CYP3a4-sub | 0.179 |
CL | 1.594 |
T12 | 0.69 |
hERG | 0.007 |
Ames | 0.163 |
ROA | 0.885 |
SkinSen | 0.019 |
Carcinogencity | 0.897 |
EI | 0.006 |
Respiratory | 0.189 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.548481 |