Chemoinformaics analysis of 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]BENZOIC ACID
Molecular Weight | 1106.77 | nRot | 9 |
Heavy Atom Molecular Weight | 1072.5 | nRig | 12 |
Exact Molecular Weight | 1106.11 | nRing | 8 |
Solubility: LogS | -2.258 | nHRing | 2 |
Solubility: LogP | 0.969 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 79 | No. of Aromatic Carbocycles | 6 |
nHetero | 31 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 48 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 36 |
No. of Oxygen atom | 31 | No. of Arom Bond | 36 |
nHA | 30 | APOL | 127.693 |
nHD | 18 | BPOL | 51.469 |
QED | 0.78 |
Synth | 2.341 |
Natural Product Likeliness | 1.317 |
NR-PPAR-gamma | 0.634 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0.002 |
HIA | 0.011 |
CACO-2 | -4.79 |
MDCK | 0.0000234 |
BBB | 0.172 |
PPB | 0.767326 |
VDSS | 0.894 |
FU | 0.199355 |
CYP1A2-inh | 0.958 |
CYP1A2-sub | 0.966 |
CYP2c19-inh | 0.082 |
CYP2c19-sub | 0.336 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.759 |
CYP2d6-inh | 0.429 |
CYP2d6-sub | 0.666 |
CYP3a4-inh | 0.197 |
CYP3a4-sub | 0.299 |
CL | 12.485 |
T12 | 0.866 |
hERG | 0.046 |
Ames | 0.176 |
ROA | 0.48 |
SkinSen | 0.513 |
Carcinogencity | 0.688 |
EI | 0.247 |
Respiratory | 0.296 |
NR-Aromatase | 0.672 |
Antiviral | Yes |
Prediction | 0.70102 |