Chemoinformaics analysis of 4,11,12A-TRIHYDROXY-9-METHOXY-10-METHYL-6,6A-DIHYDROCHROMENO[3,4-B]CHROMEN-12-ONE
Molecular Weight | 344.319 | nRot | 1 |
Heavy Atom Molecular Weight | 328.191 | nRig | 30 |
Exact Molecular Weight | 344.09 | nRing | 4 |
Solubility: LogS | -3.491 | nHRing | 2 |
Solubility: LogP | -0.164 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 46.3427 |
nHD | 3 | BPOL | 22.1273 |
QED | 0.16 |
Synth | 4.582 |
Natural Product Likeliness | 1.78 |
NR-PPAR-gamma | 0.937 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.988 |
HIA | 0.942 |
CACO-2 | -6.156 |
MDCK | 0.0000688 |
BBB | 0.457 |
PPB | 0.668103 |
VDSS | 0.554 |
FU | 0.248461 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.095 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.193 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.318 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.211 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.02 |
CL | 1.283 |
T12 | 0.18 |
hERG | 0.073 |
Ames | 0.578 |
ROA | 0.029 |
SkinSen | 0.021 |
Carcinogencity | 0.181 |
EI | 0.005 |
Respiratory | 0.016 |
NR-Aromatase | 0.9 |
Antiviral | Yes |
Prediction | 0.826125 |