Chemoinformaics analysis of 2-(1H-INDOL-3-YL)ACETIC ACID


Molecular Weight 175.187 nRot 2
Heavy Atom Molecular Weight 166.115 nRig 11
Exact Molecular Weight 175.063 nRing 2
Solubility: LogS -3.679 nHRing 1
Solubility: LogP 2.801 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 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 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 25.4051
nHD 2 BPOL 10.4669
QED 0.584
Synth 2.564
Natural Product Likeliness 0.053
NR-PPAR-gamma 0.205
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.838
MDCK 0.0000148
BBB 0.915
PPB 0.91208
VDSS 1.237
FU 0.0459402
CYP1A2-inh 0.989
CYP1A2-sub 0.716
CYP2c19-inh 0.59
CYP2c19-sub 0.389
CYP2c9-inh 0.174
CYP2c9-sub 0.867
CYP2d6-inh 0.181
CYP2d6-sub 0.737
CYP3a4-inh 0.216
CYP3a4-sub 0.236
CL 5.811
T12 0.542
hERG 0.006
Ames 0.605
ROA 0.081
SkinSen 0.935
Carcinogencity 0.621
EI 0.995
Respiratory 0.97
NR-Aromatase 0.32
Antiviral No
Prediction 0.75576