Chemoinformaics analysis of (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Weight | 795.023 | nRot | 8 |
Heavy Atom Molecular Weight | 728.495 | nRig | 41 |
Exact Molecular Weight | 794.461 | nRing | 7 |
Solubility: LogS | -4.449 | nHRing | 1 |
Solubility: LogP | 6.999 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 46 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 129.65 |
nHD | 5 | BPOL | 74.8917 |
QED | 0.079 |
Synth | 5.483 |
Natural Product Likeliness | 2.816 |
NR-PPAR-gamma | 0.966 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.418 |
Pgp-sub | 0.068 |
HIA | 0.054 |
CACO-2 | -5.553 |
MDCK | 0.00000724 |
BBB | 0.027 |
PPB | 0.984287 |
VDSS | 0.633 |
FU | 0.0459883 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.251 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.473 |
CYP2c9-inh | 0.135 |
CYP2c9-sub | 0.424 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.159 |
CYP3a4-inh | 0.293 |
CYP3a4-sub | 0.203 |
CL | 1.243 |
T12 | 0.105 |
hERG | 0.211 |
Ames | 0.017 |
ROA | 0.134 |
SkinSen | 0.353 |
Carcinogencity | 0.024 |
EI | 0.008 |
Respiratory | 0.965 |
NR-Aromatase | 0.844 |
Antiviral | Yes |
Prediction | 0.878845 |