Chemoinformaics analysis of n-[2-(1h-Indol-3-yl)ethyl]-n-methyl-2-(methylamino)benzamide


Molecular Weight 307.397 nRot 5
Heavy Atom Molecular Weight 286.229 nRig 17
Exact Molecular Weight 307.168 nRing 3
Solubility: LogS -3.47 nHRing 1
Solubility: LogP 3.19 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 15
No. of Oxygen atom 1 No. of Arom Bond 16
nHA 2 APOL 49.8347
nHD 2 BPOL 24.7853
QED 0.757
Synth 2.04
Natural Product Likeliness -0.935
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.655
Pgp-sub 0.144
HIA 0.006
CACO-2 -4.809
MDCK 0.0000139
BBB 0.56
PPB 0.938166
VDSS 1.667
FU 0.0391234
CYP1A2-inh 0.875
CYP1A2-sub 0.943
CYP2c19-inh 0.941
CYP2c19-sub 0.364
CYP2c9-inh 0.702
CYP2c9-sub 0.95
CYP2d6-inh 0.599
CYP2d6-sub 0.92
CYP3a4-inh 0.897
CYP3a4-sub 0.188
CL 5.493
T12 0.764
hERG 0.267
Ames 0.054
ROA 0.562
SkinSen 0.331
Carcinogencity 0.115
EI 0.109
Respiratory 0.905
NR-Aromatase 0.746
Antiviral Yes
Prediction 0.817366