Chemoinformaics analysis of (2R,3S,4S,5R,6R)-2-(HYDROXYMETHYL)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-HYDROXY-4,4,8,10,14-PENTAMETHYL-17-[(2S)-6-METHYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYHEPT-5-EN-2-YL]-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL]OXY]OXANE-3,4,5-TRIOL
Molecular Weight | 785.025 | nRot | 10 |
Heavy Atom Molecular Weight | 712.449 | nRig | 1 |
Exact Molecular Weight | 784.497 | nRing | 6 |
Solubility: LogS | -3.571 | nHRing | 2 |
Solubility: LogP | 4.331 | 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 | 0.488 |
Synth | 2.366 |
Natural Product Likeliness | 0.906 |
NR-PPAR-gamma | 0.981 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.176 |
Pgp-sub | 0.014 |
HIA | 0.016 |
CACO-2 | -5.089 |
MDCK | 0.0000403 |
BBB | 0.482 |
PPB | 0.953896 |
VDSS | 0.359 |
FU | 0.0240037 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.296 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.255 |
CYP2c9-inh | 0.127 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.084 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.021 |
CL | 6.066 |
T12 | 0.793 |
hERG | 0.03 |
Ames | 0.005 |
ROA | 0.007 |
SkinSen | 0.729 |
Carcinogencity | 0.074 |
EI | 0.97 |
Respiratory | 0.26 |
NR-Aromatase | 0.059 |
Antiviral | Yes |
Prediction | 0.842757 |