Chemoinformaics analysis of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-DIHYDROXY-17-[(2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL]-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-YL]OXY]-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]OXY-6-METHYLOXANE-3,4,5-TRIOL
Molecular Weight | 785.025 | nRot | 9 |
Heavy Atom Molecular Weight | 712.449 | nRig | 33 |
Exact Molecular Weight | 784.497 | nRing | 6 |
Solubility: LogS | -3.489 | nHRing | 2 |
Solubility: LogP | 2.969 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 127 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 128.575 |
nHD | 9 | BPOL | 79.1749 |
QED | 0.121 |
Synth | 6.001 |
Natural Product Likeliness | 3.038 |
NR-PPAR-gamma | 0.064 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.991 |
Pgp-sub | 0.026 |
HIA | 0.981 |
CACO-2 | -5.321 |
MDCK | 0.000095 |
BBB | 0.078 |
PPB | 0.802686 |
VDSS | 0.52 |
FU | 0.0766946 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.649 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.045 |
CL | 0.615 |
T12 | 0.029 |
hERG | 0.03 |
Ames | 0.069 |
ROA | 0.408 |
SkinSen | 0.01 |
Carcinogencity | 0.006 |
EI | 0.002 |
Respiratory | 0.495 |
NR-Aromatase | 0.613 |
Antiviral | Yes |
Prediction | 0.842757 |