Chemoinformaics analysis of 1H-Indole-3-ethanamine, 7-chloro-


Molecular Weight 194.665 nRot 2
Heavy Atom Molecular Weight 183.577 nRig 19
Exact Molecular Weight 194.061 nRing 2
Solubility: LogS -3.706 nHRing 1
Solubility: LogP 4.182 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 1 APOL 28.4147
nHD 2 BPOL 11.5453
QED 0.448
Synth 2.761
Natural Product Likeliness 1.227
NR-PPAR-gamma 0.409
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.635
Pgp-sub 0.015
HIA 0.014
CACO-2 -5.074
MDCK 0.0000246
BBB 0.039
PPB 1.00227
VDSS 0.58
FU 0.00955407
CYP1A2-inh 0.921
CYP1A2-sub 0.103
CYP2c19-inh 0.761
CYP2c19-sub 0.055
CYP2c9-inh 0.721
CYP2c9-sub 0.431
CYP2d6-inh 0.68
CYP2d6-sub 0.273
CYP3a4-inh 0.408
CYP3a4-sub 0.148
CL 11.937
T12 0.839
hERG 0.024
Ames 0.535
ROA 0.642
SkinSen 0.908
Carcinogencity 0.631
EI 0.924
Respiratory 0.325
NR-Aromatase 0.86
Antiviral No
Prediction 0.74857