Chemoinformaics analysis of Artonin H
Molecular Weight | 506.595 | nRot | 8 |
Heavy Atom Molecular Weight | 472.323 | nRig | 21 |
Exact Molecular Weight | 506.23 | nRing | 3 |
Solubility: LogS | -2.039 | nHRing | 1 |
Solubility: LogP | 7.597 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 78.385 |
nHD | 5 | BPOL | 36.713 |
QED | 0.13 |
Synth | 3.49 |
Natural Product Likeliness | 1.952 |
NR-PPAR-gamma | 0.981 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.587 |
Pgp-sub | 0.833 |
HIA | 0.122 |
CACO-2 | -5.009 |
MDCK | 0.0000107 |
BBB | 0.001 |
PPB | 0.899487 |
VDSS | 1.395 |
FU | 0.111976 |
CYP1A2-inh | 0.644 |
CYP1A2-sub | 0.176 |
CYP2c19-inh | 0.84 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.842 |
CYP2c9-sub | 0.844 |
CYP2d6-inh | 0.805 |
CYP2d6-sub | 0.202 |
CYP3a4-inh | 0.142 |
CYP3a4-sub | 0.052 |
CL | 8.361 |
T12 | 0.502 |
hERG | 0.01 |
Ames | 0.639 |
ROA | 0.086 |
SkinSen | 0.836 |
Carcinogencity | 0.266 |
EI | 0.889 |
Respiratory | 0.193 |
NR-Aromatase | 0.89 |
Antiviral | Yes |
Prediction | 0.836152 |