Chemoinformaics analysis of 2,2,4-TRIMETHYL-1,2-DIHYDROQUINOLINE


Molecular Weight 173.259 nRot 0
Heavy Atom Molecular Weight 158.139 nRig 11
Exact Molecular Weight 173.12 nRing 2
Solubility: LogS -4.856 nHRing 1
Solubility: LogP 4.091 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 31.1419
nHD 1 BPOL 15.6181
QED 0.634
Synth 2.324
Natural Product Likeliness 0.12
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.363
MDCK 0.0000284
BBB 0.19
PPB 0.878198
VDSS 2.073
FU 0.115939
CYP1A2-inh 0.967
CYP1A2-sub 0.942
CYP2c19-inh 0.916
CYP2c19-sub 0.718
CYP2c9-inh 0.67
CYP2c9-sub 0.798
CYP2d6-inh 0.912
CYP2d6-sub 0.901
CYP3a4-inh 0.453
CYP3a4-sub 0.352
CL 4.469
T12 0.455
hERG 0.028
Ames 0.017
ROA 0.13
SkinSen 0.877
Carcinogencity 0.22
EI 0.983
Respiratory 0.868
NR-Aromatase 0.005
Antiviral No
Prediction 0.734594