Chemoinformaics analysis of [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXY-3,5-DIHYDROXYOXAN-2-YL]OXY-3,4-DIHYDROXY-6-METHYLOXAN-2-YL]OXY-4,5-DIHYDROXYOXAN-2-YL] (4AR,5R,6AR,6AS,6BR,8AR,9S,10R,11S,12AR,14BS)-5,11-DIHYDROXY-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-10-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE
Molecular Weight | 1209.34 | nRot | 13 |
Heavy Atom Molecular Weight | 1116.6 | nRig | 56 |
Exact Molecular Weight | 1208.58 | nRing | 10 |
Solubility: LogS | -1.318 | nHRing | 5 |
Solubility: LogP | -1.124 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 176 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 84 | No. of Aromatic Carbocycles | 0 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 92 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 57 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 27 | No. of Arom Bond | 0 |
nHA | 27 | APOL | 178.189 |
nHD | 16 | BPOL | 110.523 |
QED | 0.047 |
Synth | 7.406 |
Natural Product Likeliness | 2.372 |
NR-PPAR-gamma | 0.868 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.261 |
Pgp-sub | 0.074 |
HIA | 1 |
CACO-2 | -6.256 |
MDCK | 0.000504487 |
BBB | 0.122 |
PPB | 0.357735 |
VDSS | -0.534 |
FU | 0.240888 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.048 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.046 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.002 |
CL | -0.106 |
T12 | 0.019 |
hERG | 0.003 |
Ames | 0.048 |
ROA | 0.718 |
SkinSen | 0 |
Carcinogencity | 0.029 |
EI | 0.001 |
Respiratory | 0.007 |
NR-Aromatase | 0.848 |
Antiviral | Yes |
Prediction | 0.834036 |