Chemoinformaics analysis of 1H-Indole-3-carboxylic acid, 5-methoxy-, methyl ester


Molecular Weight 348.439 nRot 3
Heavy Atom Molecular Weight 320.215 nRig 18
Exact Molecular Weight 348.194 nRing 3
Solubility: LogS -3.608 nHRing 1
Solubility: LogP 2.618 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 56.0802
nHD 3 BPOL 30.6938
QED 0.628
Synth 4.752
Natural Product Likeliness 2.711
NR-PPAR-gamma 0.877
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.022
HIA 0.066
CACO-2 -5.384
MDCK 0.0000102
BBB 0.306
PPB 0.968969
VDSS 1.405
FU 0.0349436
CYP1A2-inh 0.028
CYP1A2-sub 0.114
CYP2c19-inh 0.011
CYP2c19-sub 0.131
CYP2c9-inh 0.098
CYP2c9-sub 0.305
CYP2d6-inh 0.011
CYP2d6-sub 0.549
CYP3a4-inh 0.15
CYP3a4-sub 0.237
CL 17.015
T12 0.543
hERG 0.01
Ames 0.016
ROA 0.884
SkinSen 0.452
Carcinogencity 0.636
EI 0.032
Respiratory 0.956
NR-Aromatase 0.332
Antiviral Yes
Prediction 0.668941