Chemoinformaics analysis of 2,3-Dimethylbenzaldehyde


Molecular Weight 134.178 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 7
Exact Molecular Weight 134.073 nRing 1
Solubility: LogS -2.325 nHRing 0
Solubility: LogP 2.545 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 0.537
Synth 1.944
Natural Product Likeliness -0.356
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.056
HIA 0.004
CACO-2 -4.335
MDCK 0.0000268
BBB 0.964
PPB 0.81499
VDSS 1.211
FU 0.190132
CYP1A2-inh 0.93
CYP1A2-sub 0.914
CYP2c19-inh 0.637
CYP2c19-sub 0.784
CYP2c9-inh 0.122
CYP2c9-sub 0.795
CYP2d6-inh 0.025
CYP2d6-sub 0.876
CYP3a4-inh 0.058
CYP3a4-sub 0.286
CL 5.85
T12 0.611
hERG 0.02
Ames 0.325
ROA 0.027
SkinSen 0.398
Carcinogencity 0.373
EI 0.997
Respiratory 0.956
NR-Aromatase 0.008
Antiviral No
Prediction 0.900218