Chemoinformaics analysis of (2S,3S,4S,5R,6R)-6-[[(3S,4R,4AR,6AR,6BS,8S,8AR,9R,10R,12AS,14AR,14BR)-8,9,10-TRIHYDROXY-4-(HYDROXYMETHYL)-4,6A,6B,11,11,14B-HEXAMETHYL-8A-[[(2S)-2-METHYLBUTANOYL]OXYMETHYL]-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID
Molecular Weight | 766.966 | nRot | 8 |
Heavy Atom Molecular Weight | 700.438 | nRig | 2 |
Exact Molecular Weight | 766.45 | nRing | 6 |
Solubility: LogS | -3.378 | nHRing | 1 |
Solubility: LogP | 4.531 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | 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 | 41 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 122.904 |
nHD | 8 | BPOL | 73.1557 |
QED | 0.452 |
Synth | 2.165 |
Natural Product Likeliness | 1.501 |
NR-PPAR-gamma | 0.926 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.648 |
MDCK | 0.0000228 |
BBB | 0.768 |
PPB | 0.964842 |
VDSS | 0.321 |
FU | 0.0312709 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.211 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.282 |
CYP2c9-inh | 0.205 |
CYP2c9-sub | 0.977 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.033 |
CL | 4.313 |
T12 | 0.797 |
hERG | 0.009 |
Ames | 0.006 |
ROA | 0.026 |
SkinSen | 0.871 |
Carcinogencity | 0.267 |
EI | 0.992 |
Respiratory | 0.289 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.851487 |