Chemoinformaics analysis of BETA-INDOLEACETIC-ACID


Molecular Weight 303.318 nRot 7
Heavy Atom Molecular Weight 286.182 nRig 13
Exact Molecular Weight 303.122 nRing 2
Solubility: LogS -1.755 nHRing 1
Solubility: LogP -0.234 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 3 APOL 42.8935
nHD 4 BPOL 20.2285
QED 0.595
Synth 2.457
Natural Product Likeliness -0.248
NR-PPAR-gamma 0.124
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.057
HIA 0.25
CACO-2 -5.577
MDCK 0.0000216
BBB 0.506
PPB 0.456285
VDSS 0.188
FU 0.620745
CYP1A2-inh 0.015
CYP1A2-sub 0.06
CYP2c19-inh 0.057
CYP2c19-sub 0.047
CYP2c9-inh 0.047
CYP2c9-sub 0.946
CYP2d6-inh 0.02
CYP2d6-sub 0.155
CYP3a4-inh 0.012
CYP3a4-sub 0.048
CL 3.714
T12 0.779
hERG 0.015
Ames 0.01
ROA 0.143
SkinSen 0.158
Carcinogencity 0.103
EI 0.012
Respiratory 0.019
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.832649