Chemoinformaics analysis of Lirinidine
Molecular Weight | 281.355 | nRot | 1 |
Heavy Atom Molecular Weight | 262.203 | nRig | 20 |
Exact Molecular Weight | 281.142 | nRing | 4 |
Solubility: LogS | -2.031 | nHRing | 1 |
Solubility: LogP | 3.118 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 45.4331 |
nHD | 1 | BPOL | 22.5069 |
QED | 0.871 |
Synth | 2.872 |
Natural Product Likeliness | 1.409 |
NR-PPAR-gamma | 0.132 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.097 |
Pgp-sub | 0.081 |
HIA | 0.004 |
CACO-2 | -4.53 |
MDCK | 0.0000201 |
BBB | 0.997 |
PPB | 0.908458 |
VDSS | 2.458 |
FU | 0.0695446 |
CYP1A2-inh | 0.702 |
CYP1A2-sub | 0.941 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.513 |
CYP2d6-inh | 0.689 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.888 |
CL | 9.761 |
T12 | 0.382 |
hERG | 0.556 |
Ames | 0.724 |
ROA | 0.636 |
SkinSen | 0.555 |
Carcinogencity | 0.054 |
EI | 0.012 |
Respiratory | 0.778 |
NR-Aromatase | 0.036 |
Antiviral | Yes |
Prediction | 0.720053 |