Chemoinformaics analysis of 3,4-Dimethylbenzaldehyde


Molecular Weight 134.178 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 23
Exact Molecular Weight 134.073 nRing 1
Solubility: LogS -4.529 nHRing 0
Solubility: LogP 3.985 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 0.581
Synth 5.215
Natural Product Likeliness 2.476
NR-PPAR-gamma 0.917
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.484
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.775
MDCK 0.0000179
BBB 0.788
PPB 0.966513
VDSS 2.004
FU 0.0518093
CYP1A2-inh 0.025
CYP1A2-sub 0.205
CYP2c19-inh 0.015
CYP2c19-sub 0.884
CYP2c9-inh 0.232
CYP2c9-sub 0.581
CYP2d6-inh 0.013
CYP2d6-sub 0.472
CYP3a4-inh 0.058
CYP3a4-sub 0.241
CL 11.168
T12 0.094
hERG 0.007
Ames 0.023
ROA 0.769
SkinSen 0.228
Carcinogencity 0.048
EI 0.504
Respiratory 0.981
NR-Aromatase 0.918
Antiviral No
Prediction 0.899329