Chemoinformaics analysis of METHYL (2S)-2-(DIMETHYLAMINO)-3-(1H-INDOL-3-YL)PROPANOATE


Molecular Weight 246.31 nRot 4
Heavy Atom Molecular Weight 228.166 nRig 10
Exact Molecular Weight 246.137 nRing 2
Solubility: LogS -7.47 nHRing 1
Solubility: LogP 10.156 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 3 APOL 39.1863
nHD 1 BPOL 22.9417
QED 0.044
Synth 4.471
Natural Product Likeliness 1.794
NR-PPAR-gamma 0.407
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0
HIA 0.017
CACO-2 -4.608
MDCK 0.0000207
BBB 0.004
PPB 1.05046
VDSS 2.646
FU 0.00353148
CYP1A2-inh 0.102
CYP1A2-sub 0.166
CYP2c19-inh 0.686
CYP2c19-sub 0.065
CYP2c9-inh 0.455
CYP2c9-sub 0.995
CYP2d6-inh 0.02
CYP2d6-sub 0.628
CYP3a4-inh 0.723
CYP3a4-sub 0.093
CL 4.277
T12 0.013
hERG 0
Ames 0.659
ROA 0.306
SkinSen 0.964
Carcinogencity 0.379
EI 0.824
Respiratory 0.787
NR-Aromatase 0.837
Antiviral No
Prediction 0.65559