Chemoinformaics analysis of [17-ACETYL-11-ACETYLOXY-14-HYDROXY-3-[5-[5-[5-[3-HYDROXY-4-METHOXY-6-METHYL-5-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-2-YL]OXY-4-METHOXY-6-METHYLOXAN-2-YL]OXY-4-METHOXY-6-METHYLOXAN-2-YL]OXY-4-METHOXY-6-METHYLOXAN-2-YL]OXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-12-YL] 3-METHYLBUTANOATE
Molecular Weight | 1245.46 | nRot | 20 |
Heavy Atom Molecular Weight | 1144.66 | nRig | 53 |
Exact Molecular Weight | 1244.66 | nRing | 9 |
Solubility: LogS | -4.147 | nHRing | 5 |
Solubility: LogP | 2.6 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 187 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 87 | No. of Aromatic Carbocycles | 0 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 100 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 62 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 25 | No. of Arom Bond | 0 |
nHA | 25 | APOL | 190.269 |
nHD | 6 | BPOL | 130.701 |
QED | 0.075 |
Synth | 7.384 |
Natural Product Likeliness | 1.845 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.879 |
HIA | 0.256 |
CACO-2 | -5.37 |
MDCK | 0.000513866 |
BBB | 0.021 |
PPB | 0.336438 |
VDSS | 0.093 |
FU | 0.101184 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.065 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.257 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.003 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.05 |
CYP3a4-sub | 0.894 |
CL | 3.459 |
T12 | 0.003 |
hERG | 0.074 |
Ames | 0.119 |
ROA | 1 |
SkinSen | 0.002 |
Carcinogencity | 0.077 |
EI | 0.001 |
Respiratory | 0.006 |
NR-Aromatase | 0.644 |
Antiviral | Yes |
Prediction | 0.887307 |