Chemoinformaics analysis of ARCTIC-ACID-B-METHYL-ESTER
Molecular Weight | 290.365 | nRot | 3 |
Heavy Atom Molecular Weight | 280.285 | nRig | 13 |
Exact Molecular Weight | 290.007 | nRing | 2 |
Solubility: LogS | -6.034 | nHRing | 2 |
Solubility: LogP | 4.123 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 38.2539 |
nHD | 0 | BPOL | 18.4241 |
QED | 0.377 |
Synth | 2.92 |
Natural Product Likeliness | 0.864 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.463 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.235 |
MDCK | 0.0000122 |
BBB | 0.001 |
PPB | 1.01605 |
VDSS | 1.221 |
FU | 0.0125885 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.797 |
CYP2c19-inh | 0.944 |
CYP2c19-sub | 0.146 |
CYP2c9-inh | 0.934 |
CYP2c9-sub | 0.389 |
CYP2d6-inh | 0.624 |
CYP2d6-sub | 0.442 |
CYP3a4-inh | 0.887 |
CYP3a4-sub | 0.474 |
CL | 1.4 |
T12 | 0.008 |
hERG | 0.006 |
Ames | 0.727 |
ROA | 0.017 |
SkinSen | 0.907 |
Carcinogencity | 0.882 |
EI | 0.936 |
Respiratory | 0.111 |
NR-Aromatase | 0.866 |
Antiviral | Yes |
Prediction | 0.702697 |