Chemoinformaics analysis of Methyl 1-methoxy-1H-indole-3-carboxylate


Molecular Weight 205.213 nRot 2
Heavy Atom Molecular Weight 194.125 nRig 11
Exact Molecular Weight 205.074 nRing 2
Solubility: LogS -3.158 nHRing 1
Solubility: LogP 2.348 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 29.2107
nHD 0 BPOL 15.9453
QED 0.697
Synth 2.191
Natural Product Likeliness 0.04
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.383
MDCK 0.0000309
BBB 0.928
PPB 0.721001
VDSS 0.896
FU 0.177558
CYP1A2-inh 0.99
CYP1A2-sub 0.958
CYP2c19-inh 0.946
CYP2c19-sub 0.613
CYP2c9-inh 0.63
CYP2c9-sub 0.871
CYP2d6-inh 0.243
CYP2d6-sub 0.747
CYP3a4-inh 0.248
CYP3a4-sub 0.305
CL 9.723
T12 0.509
hERG 0.023
Ames 0.223
ROA 0.236
SkinSen 0.062
Carcinogencity 0.796
EI 0.26
Respiratory 0.478
NR-Aromatase 0.027
Antiviral No
Prediction 0.661646