Chemoinformaics analysis of LOLINE DIHYDROCHLORIDE
Molecular Weight | 227.135 | nRot | 1 |
Heavy Atom Molecular Weight | 211.007 | nRig | 11 |
Exact Molecular Weight | 226.064 | nRing | 3 |
Solubility: LogS | 0.565 | nHRing | 3 |
Solubility: LogP | -0.641 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 8 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 31.3907 |
nHD | 1 | BPOL | 21.0873 |
QED | 0.547 |
Synth | 5.21 |
Natural Product Likeliness | 1.471 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.182 |
CACO-2 | -4.868 |
MDCK | 0.00000455 |
BBB | 0.765 |
PPB | 0.0886695 |
VDSS | 2.027 |
FU | 0.904641 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.915 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.814 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.605 |
CL | 7.471 |
T12 | 0.631 |
hERG | 0.016 |
Ames | 0.184 |
ROA | 0.712 |
SkinSen | 0.169 |
Carcinogencity | 0.353 |
EI | 0.01 |
Respiratory | 0.804 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.58858 |