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-[[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXYMETHYL]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 | 917.14 | nRot | 12 |
Heavy Atom Molecular Weight | 836.5 | nRig | 1 |
Exact Molecular Weight | 916.54 | nRing | 7 |
Solubility: LogS | 0.033 | nHRing | 3 |
Solubility: LogP | -1.803 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 144 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 47 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 145.467 |
nHD | 11 | BPOL | 90.6726 |
QED | 0.377 |
Synth | 3.43 |
Natural Product Likeliness | 0.882 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.195 |
HIA | 0.014 |
CACO-2 | -5.091 |
MDCK | 0.00557221 |
BBB | 0.737 |
PPB | 0.138279 |
VDSS | 0.685 |
FU | 0.810439 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.249 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.198 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.033 |
CL | 1.883 |
T12 | 0.923 |
hERG | 0.067 |
Ames | 0.027 |
ROA | 0.011 |
SkinSen | 0.205 |
Carcinogencity | 0.026 |
EI | 0.047 |
Respiratory | 0.03 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.844315 |