Chemoinformaics analysis of 2,4-Dimethylbenzaldehyde


Molecular Weight 134.178 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 9
Exact Molecular Weight 134.073 nRing 1
Solubility: LogS -4.371 nHRing 0
Solubility: LogP 3.962 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 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 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 22.4999
nHD 0 BPOL 10.9001
QED 0.449
Synth 3.405
Natural Product Likeliness 0.6
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.014
HIA 0.007
CACO-2 -4.369
MDCK 0.00002
BBB 0.961
PPB 0.962904
VDSS 4.304
FU 0.0390013
CYP1A2-inh 0.88
CYP1A2-sub 0.915
CYP2c19-inh 0.379
CYP2c19-sub 0.896
CYP2c9-inh 0.341
CYP2c9-sub 0.8
CYP2d6-inh 0.022
CYP2d6-sub 0.151
CYP3a4-inh 0.078
CYP3a4-sub 0.399
CL 11.836
T12 0.074
hERG 0.012
Ames 0.035
ROA 0.101
SkinSen 0.077
Carcinogencity 0.53
EI 0.954
Respiratory 0.917
NR-Aromatase 0.007
Antiviral No
Prediction 0.898329