Chemoinformaics analysis of (3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-DIHYDROXY-4-METHOXY-6-METHYLOXAN-2-YL]OXY-4-METHOXY-6-METHYLOXAN-2-YL]OXY-4-METHOXY-6-METHYLOXAN-2-YL]OXY-17-[(1S)-1-HYDROXYETHYL]-10,13-DIMETHYL-1,2,3,4,5,6,7,9,11,12,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHRENE-8,12,14,17-TETROL
Molecular Weight | 833.022 | nRot | 10 |
Heavy Atom Molecular Weight | 760.446 | nRig | 38 |
Exact Molecular Weight | 832.482 | nRing | 7 |
Solubility: LogS | -2.554 | nHRing | 3 |
Solubility: LogP | 0.67 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 130 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 42 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 130.981 |
nHD | 7 | BPOL | 87.8549 |
QED | 0.154 |
Synth | 6.348 |
Natural Product Likeliness | 2.336 |
NR-PPAR-gamma | 0.68 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.355 |
Pgp-sub | 0.174 |
HIA | 0.393 |
CACO-2 | -5.598 |
MDCK | 0.0000988 |
BBB | 0.026 |
PPB | 0.205707 |
VDSS | 0.111 |
FU | 0.428647 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.713 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.011 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.766 |
CL | 1.444 |
T12 | 0.01 |
hERG | 0.473 |
Ames | 0.11 |
ROA | 0.978 |
SkinSen | 0.03 |
Carcinogencity | 0.052 |
EI | 0.002 |
Respiratory | 0.753 |
NR-Aromatase | 0.921 |
Antiviral | Yes |
Prediction | 0.844232 |