Chemoinformaics analysis of INDOLE-3-CARBOXYLIC-ACID


Molecular Weight 161.16 nRot 1
Heavy Atom Molecular Weight 154.104 nRig 11
Exact Molecular Weight 161.048 nRing 2
Solubility: LogS -2.725 nHRing 1
Solubility: LogP 2.127 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 1 APOL 22.4016
nHD 2 BPOL 8.46045
QED 0.67
Synth 1.705
Natural Product Likeliness -0.102
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.017
CACO-2 -4.659
MDCK 0.00000576
BBB 0.548
PPB 0.68192
VDSS 0.323
FU 0.26139
CYP1A2-inh 0.264
CYP1A2-sub 0.119
CYP2c19-inh 0.094
CYP2c19-sub 0.056
CYP2c9-inh 0.122
CYP2c9-sub 0.394
CYP2d6-inh 0.051
CYP2d6-sub 0.163
CYP3a4-inh 0.028
CYP3a4-sub 0.076
CL 3.567
T12 0.904
hERG 0.065
Ames 0.008
ROA 0.911
SkinSen 0.257
Carcinogencity 0.086
EI 0.987
Respiratory 0.746
NR-Aromatase 0.01
Antiviral No
Prediction 0.75576