Chemoinformaics analysis of 2,5-DIMETHYLQUINOLINE


Molecular Weight 157.216 nRot 0
Heavy Atom Molecular Weight 146.128 nRig 11
Exact Molecular Weight 157.089 nRing 2
Solubility: LogS -2.422 nHRing 1
Solubility: LogP 2.879 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 12 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 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 26.8047
nHD 0 BPOL 12.1753
QED 0.573
Synth 1.624
Natural Product Likeliness -1.087
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.018
Pgp-sub 0.017
HIA 0.004
CACO-2 -4.614
MDCK 0.0000245
BBB 0.968
PPB 0.917491
VDSS 0.695
FU 0.0751289
CYP1A2-inh 0.981
CYP1A2-sub 0.95
CYP2c19-inh 0.404
CYP2c19-sub 0.724
CYP2c9-inh 0.095
CYP2c9-sub 0.67
CYP2d6-inh 0.76
CYP2d6-sub 0.924
CYP3a4-inh 0.318
CYP3a4-sub 0.434
CL 4.521
T12 0.403
hERG 0.071
Ames 0.886
ROA 0.487
SkinSen 0.351
Carcinogencity 0.816
EI 0.99
Respiratory 0.946
NR-Aromatase 0.01
Antiviral No
Prediction 0.674613