Chemoinformaics analysis of 2-(Chloromethyl)-2,3-dihydro-4(1H)-quinolinone


Molecular Weight 195.649 nRot 1
Heavy Atom Molecular Weight 185.569 nRig 12
Exact Molecular Weight 195.045 nRing 2
Solubility: LogS -3.644 nHRing 1
Solubility: LogP 2.56 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 27.4499
nHD 1 BPOL 11.9801
QED 0.697
Synth 3.018
Natural Product Likeliness 0.226
NR-PPAR-gamma 0.067
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.811
MDCK 0.0000734
BBB 0.988
PPB 0.587317
VDSS 1.078
FU 0.365344
CYP1A2-inh 0.903
CYP1A2-sub 0.875
CYP2c19-inh 0.723
CYP2c19-sub 0.24
CYP2c9-inh 0.356
CYP2c9-sub 0.443
CYP2d6-inh 0.236
CYP2d6-sub 0.859
CYP3a4-inh 0.346
CYP3a4-sub 0.179
CL 6.429
T12 0.647
hERG 0.041
Ames 0.909
ROA 0.651
SkinSen 0.291
Carcinogencity 0.843
EI 0.367
Respiratory 0.843
NR-Aromatase 0.014
Antiviral No
Prediction 0.872285