Chemoinformaics analysis of 7-Chloro-2,4-Dimethylquinoline


Molecular Weight 191.661 nRot 0
Heavy Atom Molecular Weight 181.581 nRig 11
Exact Molecular Weight 191.05 nRing 2
Solubility: LogS -3.85 nHRing 1
Solubility: LogP 3.668 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 0 No. of Arom Bond 11
nHA 1 APOL 28.3179
nHD 0 BPOL 11.6821
QED 0.621
Synth 1.755
Natural Product Likeliness -1.506
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.036
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.66
MDCK 0.0000145
BBB 0.949
PPB 0.956789
VDSS 0.601
FU 0.0352117
CYP1A2-inh 0.974
CYP1A2-sub 0.948
CYP2c19-inh 0.475
CYP2c19-sub 0.415
CYP2c9-inh 0.156
CYP2c9-sub 0.738
CYP2d6-inh 0.728
CYP2d6-sub 0.916
CYP3a4-inh 0.088
CYP3a4-sub 0.337
CL 3.815
T12 0.227
hERG 0.104
Ames 0.868
ROA 0.34
SkinSen 0.174
Carcinogencity 0.752
EI 0.977
Respiratory 0.882
NR-Aromatase 0.013
Antiviral No
Prediction 0.646875