Chemoinformaics analysis of INDOLE-3-ACETIC-ACID-METHYL-ESTER


Molecular Weight 203.241 nRot 4
Heavy Atom Molecular Weight 190.137 nRig 11
Exact Molecular Weight 203.095 nRing 2
Solubility: LogS -2.868 nHRing 1
Solubility: LogP 2.329 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 31.4123
nHD 2 BPOL 14.4797
QED 0.802
Synth 1.749
Natural Product Likeliness 0.118
NR-PPAR-gamma 0.944
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.547
MDCK 0.0000116
BBB 0.29
PPB 0.930717
VDSS 0.239
FU 0.0530616
CYP1A2-inh 0.25
CYP1A2-sub 0.501
CYP2c19-inh 0.086
CYP2c19-sub 0.063
CYP2c9-inh 0.047
CYP2c9-sub 0.97
CYP2d6-inh 0.137
CYP2d6-sub 0.785
CYP3a4-inh 0.015
CYP3a4-sub 0.064
CL 4.48
T12 0.909
hERG 0.027
Ames 0.01
ROA 0.684
SkinSen 0.466
Carcinogencity 0.175
EI 0.905
Respiratory 0.465
NR-Aromatase 0.256
Antiviral No
Prediction 0.670138