Chemoinformaics analysis of METHYL (1R,4AS,9S,9AS)-9-[2-(3,4-DIHYDROXYPHENYL)ETHOXY]-1-HYDROXY-6-OXO-1,4A,5,8,9,9A-HEXAHYDROPYRANO[3,4-D]OXEPINE-4-CARBOXYLATE
Molecular Weight | 394.376 | nRot | 5 |
Heavy Atom Molecular Weight | 372.2 | nRig | 20 |
Exact Molecular Weight | 394.126 | nRing | 3 |
Solubility: LogS | -1.576 | nHRing | 2 |
Solubility: LogP | 0.587 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 53.6174 |
nHD | 3 | BPOL | 30.7506 |
QED | 0.485 |
Synth | 4.22 |
Natural Product Likeliness | 2.142 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.916 |
CACO-2 | -5.32 |
MDCK | 0.0000223 |
BBB | 0.633 |
PPB | 0.674016 |
VDSS | 0.575 |
FU | 0.40734 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.184 |
CYP2c19-inh | 0.117 |
CYP2c19-sub | 0.126 |
CYP2c9-inh | 0.134 |
CYP2c9-sub | 0.547 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.191 |
CYP3a4-inh | 0.369 |
CYP3a4-sub | 0.321 |
CL | 13.601 |
T12 | 0.907 |
hERG | 0.057 |
Ames | 0.671 |
ROA | 0.279 |
SkinSen | 0.347 |
Carcinogencity | 0.916 |
EI | 0.04 |
Respiratory | 0.321 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.562395 |