Chemoinformaics analysis of lapachenole
Molecular Weight | 240.302 | nRot | 1 |
Heavy Atom Molecular Weight | 224.174 | nRig | 16 |
Exact Molecular Weight | 240.115 | nRing | 3 |
Solubility: LogS | -5.6 | nHRing | 1 |
Solubility: LogP | 4.805 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | 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 | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 2 | APOL | 38.9927 |
nHD | 0 | BPOL | 19.5233 |
QED | 0.749 |
Synth | 2.412 |
Natural Product Likeliness | 1.724 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.933 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.775 |
MDCK | 0.0000196 |
BBB | 0.42 |
PPB | 0.975077 |
VDSS | 1.866 |
FU | 0.0261093 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.867 |
CYP2c19-inh | 0.922 |
CYP2c19-sub | 0.767 |
CYP2c9-inh | 0.657 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.898 |
CYP2d6-sub | 0.885 |
CYP3a4-inh | 0.723 |
CYP3a4-sub | 0.472 |
CL | 6.479 |
T12 | 0.18 |
hERG | 0.072 |
Ames | 0.184 |
ROA | 0.46 |
SkinSen | 0.69 |
Carcinogencity | 0.885 |
EI | 0.45 |
Respiratory | 0.881 |
NR-Aromatase | 0.254 |
Antiviral | Yes |
Prediction | 0.631311 |