Chemoinformaics analysis of indole-3-acetic-acid


Molecular Weight 179.175 nRot 3
Heavy Atom Molecular Weight 170.103 nRig 13
Exact Molecular Weight 179.058 nRing 1
Solubility: LogS -3.164 nHRing 0
Solubility: LogP 2.067 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
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 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 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 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 24.5371
nHD 2 BPOL 11.3349
QED 0.656
Synth 3.62
Natural Product Likeliness 1.56
NR-PPAR-gamma 0.042
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.034
HIA 0.013
CACO-2 -4.723
MDCK 0.0000182
BBB 0.341
PPB 0.796757
VDSS 1.325
FU 0.188861
CYP1A2-inh 0.35
CYP1A2-sub 0.919
CYP2c19-inh 0.115
CYP2c19-sub 0.714
CYP2c9-inh 0.044
CYP2c9-sub 0.601
CYP2d6-inh 0.036
CYP2d6-sub 0.631
CYP3a4-inh 0.042
CYP3a4-sub 0.307
CL 10.349
T12 0.363
hERG 0.023
Ames 0.592
ROA 0.112
SkinSen 0.063
Carcinogencity 0.862
EI 0.036
Respiratory 0.299
NR-Aromatase 0.791
Antiviral No
Prediction 0.876886