Chemoinformaics analysis of 2-(Methylamino)benzaldehyde


Molecular Weight 135.166 nRot 2
Heavy Atom Molecular Weight 126.094 nRig 7
Exact Molecular Weight 135.068 nRing 1
Solubility: LogS -2.551 nHRing 0
Solubility: LogP 1.772 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 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 1 No. of Arom Bond 6
nHA 2 APOL 21.2631
nHD 1 BPOL 10.4669
QED 0.623
Synth 2.01
Natural Product Likeliness -0.341
NR-PPAR-gamma 0.047
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.009
CACO-2 -4.495
MDCK 0.0000264
BBB 0.959
PPB 0.661392
VDSS 1.373
FU 0.342714
CYP1A2-inh 0.931
CYP1A2-sub 0.609
CYP2c19-inh 0.289
CYP2c19-sub 0.572
CYP2c9-inh 0.137
CYP2c9-sub 0.816
CYP2d6-inh 0.008
CYP2d6-sub 0.797
CYP3a4-inh 0.054
CYP3a4-sub 0.163
CL 8.047
T12 0.779
hERG 0.016
Ames 0.317
ROA 0.041
SkinSen 0.75
Carcinogencity 0.202
EI 0.992
Respiratory 0.974
NR-Aromatase 0.01
Antiviral No
Prediction 0.887946