Chemoinformaics analysis of (2s,3s,4r,5r,6r)-6-[[(3s,4ar,6ar,6bs,8as,12as,14ar,14br)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-bis[[(2s,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy]-5-hydroxyoxane-2-carboxylic acid
Molecular Weight | 1059.21 | nRot | 12 |
Heavy Atom Molecular Weight | 976.55 | nRig | 50 |
Exact Molecular Weight | 1058.53 | nRing | 9 |
Solubility: LogS | -3.481 | nHRing | 4 |
Solubility: LogP | 1.863 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 156 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 74 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 52 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 21 | APOL | 159.161 |
nHD | 12 | BPOL | 97.887 |
QED | 0.066 |
Synth | 6.632 |
Natural Product Likeliness | 2.018 |
NR-PPAR-gamma | 0.123 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.146 |
Pgp-sub | 0.505 |
HIA | 0.975 |
CACO-2 | -6.305 |
MDCK | 0.000157452 |
BBB | 0.15 |
PPB | 0.718763 |
VDSS | 0.153 |
FU | 0.169299 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.077 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.015 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.049 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.002 |
CL | 0.194 |
T12 | 0.673 |
hERG | 0.019 |
Ames | 0.12 |
ROA | 0.176 |
SkinSen | 0.036 |
Carcinogencity | 0.028 |
EI | 0.006 |
Respiratory | 0.572 |
NR-Aromatase | 0.726 |
Antiviral | Yes |
Prediction | 0.852187 |