Chemoinformaics analysis of [(E,6R)-6-HYDROXY-6-[(8S,9R,10R,13R,14S,16R,17R)-16-HYDROXY-4,4,9,13,14-PENTAMETHYL-3,11-DIOXO-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-8,10,12,15,16,17-HEXAHYDRO-7H-CYCLOPENTA[A]PHENANTHREN-17-YL]-2-METHYL-5-OXOHEPT-3-EN-2-YL] ACETATE
Molecular Weight | 718.837 | nRot | 8 |
Heavy Atom Molecular Weight | 664.405 | nRig | 12 |
Exact Molecular Weight | 718.356 | nRing | 5 |
Solubility: LogS | -5.112 | nHRing | 1 |
Solubility: LogP | 5.029 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 38 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 109.893 |
nHD | 6 | BPOL | 62.8532 |
QED | 0.542 |
Synth | 4.154 |
Natural Product Likeliness | 2.386 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.364 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.498 |
MDCK | 0.0000137 |
BBB | 0.542 |
PPB | 0.947019 |
VDSS | 2.493 |
FU | 0.0330204 |
CYP1A2-inh | 0.391 |
CYP1A2-sub | 0.746 |
CYP2c19-inh | 0.335 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.354 |
CYP2c9-sub | 0.55 |
CYP2d6-inh | 0.266 |
CYP2d6-sub | 0.815 |
CYP3a4-inh | 0.386 |
CYP3a4-sub | 0.363 |
CL | 4.11 |
T12 | 0.071 |
hERG | 0.003 |
Ames | 0.022 |
ROA | 0.277 |
SkinSen | 0.024 |
Carcinogencity | 0.371 |
EI | 0.32 |
Respiratory | 0.817 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.850652 |