Chemoinformaics analysis of (3s,4s)-4-[(z)-1-carboxy-3-[[(1r,19r,21s,22r,23r)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
Molecular Weight | 970.663 | nRot | 7 |
Heavy Atom Molecular Weight | 940.423 | nRig | 50 |
Exact Molecular Weight | 970.092 | nRing | 7 |
Solubility: LogS | -2.662 | nHRing | 3 |
Solubility: LogP | 1.111 | No. of Aliphatic Rings | 3 |
Acid Count | 2 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 69 | No. of Aromatic Carbocycles | 4 |
nHetero | 28 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 41 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 28 | No. of Arom Bond | 24 |
nHA | 26 | APOL | 110.93 |
nHD | 15 | BPOL | 46.5882 |
QED | 0.057 |
Synth | 6.814 |
Natural Product Likeliness | 1.267 |
NR-PPAR-gamma | 0.02 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.998 |
CACO-2 | -7.099 |
MDCK | 0.00000416 |
BBB | 0.001 |
PPB | 0.842093 |
VDSS | 0.375 |
FU | 0.536389 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.012 |
CYP2c9-inh | 0.319 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.034 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0 |
CL | 4.591 |
T12 | 0.983 |
hERG | 0 |
Ames | 0.056 |
ROA | 0 |
SkinSen | 0.819 |
Carcinogencity | 0.005 |
EI | 0.843 |
Respiratory | 0.001 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.723173 |