Chemoinformaics analysis of 4-(DIMETHYLAMINO)BENZALDEHYDE


Molecular Weight 149.193 nRot 2
Heavy Atom Molecular Weight 138.105 nRig 7
Exact Molecular Weight 149.084 nRing 1
Solubility: LogS -1.779 nHRing 0
Solubility: LogP 1.744 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 24.2667
nHD 0 BPOL 13.6133
QED 0.595
Synth 1.808
Natural Product Likeliness -0.565
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.822
HIA 0.019
CACO-2 -4.351
MDCK 0.0000229
BBB 0.985
PPB 0.658516
VDSS 1.483
FU 0.380113
CYP1A2-inh 0.958
CYP1A2-sub 0.49
CYP2c19-inh 0.316
CYP2c19-sub 0.589
CYP2c9-inh 0.095
CYP2c9-sub 0.385
CYP2d6-inh 0.027
CYP2d6-sub 0.724
CYP3a4-inh 0.051
CYP3a4-sub 0.254
CL 7.803
T12 0.687
hERG 0.137
Ames 0.886
ROA 0.112
SkinSen 0.391
Carcinogencity 0.852
EI 0.996
Respiratory 0.984
NR-Aromatase 0.022
Antiviral No
Prediction 0.888635