Chemoinformaics analysis of 9-Methoxy-Alpha-Lapachone
Molecular Weight | 272.3 | nRot | 1 |
Heavy Atom Molecular Weight | 256.172 | nRig | 16 |
Exact Molecular Weight | 272.105 | nRing | 3 |
Solubility: LogS | -3.563 | nHRing | 1 |
Solubility: LogP | 4.261 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 40.5967 |
nHD | 0 | BPOL | 21.2593 |
QED | 0.781 |
Synth | 2.816 |
Natural Product Likeliness | 2.32 |
NR-PPAR-gamma | 0.949 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.464 |
Pgp-sub | 0 |
HIA | 0.03 |
CACO-2 | -4.788 |
MDCK | 0.0000221 |
BBB | 0.058 |
PPB | 0.987825 |
VDSS | 0.605 |
FU | 0.0420905 |
CYP1A2-inh | 0.927 |
CYP1A2-sub | 0.856 |
CYP2c19-inh | 0.468 |
CYP2c19-sub | 0.565 |
CYP2c9-inh | 0.646 |
CYP2c9-sub | 0.878 |
CYP2d6-inh | 0.817 |
CYP2d6-sub | 0.712 |
CYP3a4-inh | 0.49 |
CYP3a4-sub | 0.253 |
CL | 3.457 |
T12 | 0.482 |
hERG | 0.017 |
Ames | 0.107 |
ROA | 0.834 |
SkinSen | 0.878 |
Carcinogencity | 0.84 |
EI | 0.567 |
Respiratory | 0.67 |
NR-Aromatase | 0.51 |
Antiviral | Yes |
Prediction | 0.66045 |