Chemoinformaics analysis of 2-HYDROXY-12-[(1R)-1-HYDROXYETHYL]-3-METHOXY-5,6-DIHYDROISOQUINOLINO[2,1-B][2,7]NAPHTHYRIDIN-8-ONE
Molecular Weight | 338.363 | nRot | 2 |
Heavy Atom Molecular Weight | 320.219 | nRig | 33 |
Exact Molecular Weight | 338.127 | nRing | 4 |
Solubility: LogS | -2.1 | nHRing | 3 |
Solubility: LogP | -0.446 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 49.1403 |
nHD | 2 | BPOL | 23.5117 |
QED | 0.062 |
Synth | 5.446 |
Natural Product Likeliness | 1.574 |
NR-PPAR-gamma | 0.961 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.988 |
HIA | 0.999 |
CACO-2 | -6.525 |
MDCK | 0.00018703 |
BBB | 0.188 |
PPB | 0.880162 |
VDSS | 0.233 |
FU | 0.284995 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.012 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.268 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.021 |
CL | 0.318 |
T12 | 0.597 |
hERG | 0.029 |
Ames | 0.235 |
ROA | 0.071 |
SkinSen | 0.06 |
Carcinogencity | 0.08 |
EI | 0.003 |
Respiratory | 0.009 |
NR-Aromatase | 0.88 |
Antiviral | Yes |
Prediction | 0.839597 |