Chemoinformaics analysis of [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-HEXAHYDROXY-8,18-DIOXO-11,12-BIS[(3,4,5-TRIHYDROXYBENZOYL)OXY]-9,14,17-TRIOXATETRACYCLO[17.4.0.02,7.010,15]TRICOSA-1(23),2,4,6,19,21-HEXAEN-13-YL] 3,4,5-TRIHYDROXY-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-PENTAHYDROXY-8,18-DIOXO-11,12,13-TRIS[(3,4,5-TRIHYDROXYBENZOYL)OXY]-9,14,17-TRIOXATETRACYCLO[17.4.0.02,7.010,15]TRICOSA-1(23),2,4,6,19,21-HEXAEN-21-YL]OXY]BENZOATE
Molecular Weight | 1875.31 | nRot | 14 |
Heavy Atom Molecular Weight | 1816.85 | nRig | 6 |
Exact Molecular Weight | 1874.19 | nRing | 14 |
Solubility: LogS | -2.183 | nHRing | 4 |
Solubility: LogP | 3.084 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 10 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 192 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 134 | No. of Aromatic Carbocycles | 10 |
nHetero | 52 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 82 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 60 |
No. of Oxygen atom | 52 | No. of Arom Bond | 60 |
nHA | 52 | APOL | 217.318 |
nHD | 29 | BPOL | 89.434 |
QED | 0.575 |
Synth | 3.214 |
Natural Product Likeliness | 2.436 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.193 |
MDCK | 0.0000197 |
BBB | 0.981 |
PPB | 0.898799 |
VDSS | 1.307 |
FU | 0.136864 |
CYP1A2-inh | 0.112 |
CYP1A2-sub | 0.301 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.83 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.87 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.311 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.207 |
CL | 8.942 |
T12 | 0.527 |
hERG | 0.008 |
Ames | 0.003 |
ROA | 0.012 |
SkinSen | 0.361 |
Carcinogencity | 0.71 |
EI | 0.982 |
Respiratory | 0.03 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.699289 |