Chemoinformaics analysis of INDOLE-3-PROPIONIC-ACID


Molecular Weight 355.437 nRot 6
Heavy Atom Molecular Weight 334.269 nRig 23
Exact Molecular Weight 355.157 nRing 4
Solubility: LogS -4.513 nHRing 1
Solubility: LogP 5.044 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 3
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 21
No. of Oxygen atom 2 No. of Arom Bond 22
nHA 1 APOL 56.7867
nHD 2 BPOL 22.5053
QED 0.489
Synth 2.141
Natural Product Likeliness 0.243
NR-PPAR-gamma 0.984
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.356
HIA 0.027
CACO-2 -5.183
MDCK 0.00002
BBB 0.162
PPB 0.992655
VDSS 0.4
FU 0.0084308
CYP1A2-inh 0.188
CYP1A2-sub 0.823
CYP2c19-inh 0.151
CYP2c19-sub 0.692
CYP2c9-inh 0.56
CYP2c9-sub 0.763
CYP2d6-inh 0.915
CYP2d6-sub 0.128
CYP3a4-inh 0.041
CYP3a4-sub 0.852
CL 2.256
T12 0.451
hERG 0.091
Ames 0.052
ROA 0.015
SkinSen 0.609
Carcinogencity 0.268
EI 0.312
Respiratory 0.87
NR-Aromatase 0.065
Antiviral Yes
Prediction 0.577628