Chemoinformaics analysis of (Z)-1-Methyl-2-(undec-6-enyl)quinolin-4(1H)-one


Molecular Weight 311.469 nRot 9
Heavy Atom Molecular Weight 282.237 nRig 13
Exact Molecular Weight 311.225 nRing 2
Solubility: LogS -3.235 nHRing 1
Solubility: LogP 5.077 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 2 APOL 56.309
nHD 0 BPOL 31.671
QED 0.449
Synth 2.357
Natural Product Likeliness 0.86
NR-PPAR-gamma 0.199
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.08
Pgp-sub 0.001
HIA 0.017
CACO-2 -4.714
MDCK 0.0000186
BBB 0.942
PPB 0.976943
VDSS 1.302
FU 0.0083279
CYP1A2-inh 0.609
CYP1A2-sub 0.744
CYP2c19-inh 0.676
CYP2c19-sub 0.655
CYP2c9-inh 0.407
CYP2c9-sub 0.937
CYP2d6-inh 0.536
CYP2d6-sub 0.928
CYP3a4-inh 0.632
CYP3a4-sub 0.154
CL 4.632
T12 0.59
hERG 0.314
Ames 0.716
ROA 0.138
SkinSen 0.956
Carcinogencity 0.304
EI 0.948
Respiratory 0.66
NR-Aromatase 0.115
Antiviral Yes
Prediction 0.784088