Chemoinformaics analysis of 2,3,4-Trimethylbenzaldehyde


Molecular Weight 148.205 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 23
Exact Molecular Weight 148.089 nRing 1
Solubility: LogS -2.096 nHRing 0
Solubility: LogP 1.523 No. of Aliphatic Rings 0
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 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 25.5035
nHD 0 BPOL 12.9065
QED 0.708
Synth 5.218
Natural Product Likeliness 2.751
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.817
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.826
MDCK 0.0000414
BBB 0.407
PPB 0.411452
VDSS 2.213
FU 0.71526
CYP1A2-inh 0.013
CYP1A2-sub 0.068
CYP2c19-inh 0.019
CYP2c19-sub 0.773
CYP2c9-inh 0.005
CYP2c9-sub 0.144
CYP2d6-inh 0.031
CYP2d6-sub 0.885
CYP3a4-inh 0.114
CYP3a4-sub 0.886
CL 14.668
T12 0.173
hERG 0.096
Ames 0.016
ROA 0.09
SkinSen 0.417
Carcinogencity 0.154
EI 0.009
Respiratory 0.806
NR-Aromatase 0.004
Antiviral No
Prediction 0.886562