Chemoinformaics analysis of 2,3-Dimethylaniline


Molecular Weight 121.183 nRot 0
Heavy Atom Molecular Weight 110.095 nRig 6
Exact Molecular Weight 121.089 nRing 1
Solubility: LogS -1.666 nHRing 0
Solubility: LogP 1.904 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 9 No. of Aromatic Carbocycles 1
nHetero 1 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 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 21.7947
nHD 1 BPOL 10.4653
QED 0.521
Synth 1.654
Natural Product Likeliness -0.638
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.976
HIA 0.004
CACO-2 -4.255
MDCK 0.0000473
BBB 0.815
PPB 0.593973
VDSS 1.101
FU 0.449782
CYP1A2-inh 0.842
CYP1A2-sub 0.94
CYP2c19-inh 0.608
CYP2c19-sub 0.892
CYP2c9-inh 0.161
CYP2c9-sub 0.431
CYP2d6-inh 0.348
CYP2d6-sub 0.917
CYP3a4-inh 0.144
CYP3a4-sub 0.332
CL 10.496
T12 0.583
hERG 0.02
Ames 0.876
ROA 0.275
SkinSen 0.64
Carcinogencity 0.805
EI 0.996
Respiratory 0.933
NR-Aromatase 0.02
Antiviral No
Prediction 0.907803