Chemoinformaics analysis of (2S)-2-(DIMETHYLAMINO)-3-(1H-INDOL-3-YL)PROPANOIC ACID


Molecular Weight 232.283 nRot 4
Heavy Atom Molecular Weight 216.155 nRig 3
Exact Molecular Weight 232.121 nRing 2
Solubility: LogS -5.23 nHRing 1
Solubility: LogP 6.652 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 2 APOL 36.1827
nHD 2 BPOL 19.1993
QED 0.318
Synth 2.292
Natural Product Likeliness 1.187
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.733
MDCK 0.0000192
BBB 0.196
PPB 0.983907
VDSS 0.626
FU 0.0161861
CYP1A2-inh 0.235
CYP1A2-sub 0.171
CYP2c19-inh 0.086
CYP2c19-sub 0.066
CYP2c9-inh 0.43
CYP2c9-sub 0.988
CYP2d6-inh 0.006
CYP2d6-sub 0.086
CYP3a4-inh 0.085
CYP3a4-sub 0.019
CL 3.327
T12 0.628
hERG 0.009
Ames 0.013
ROA 0.01
SkinSen 0.961
Carcinogencity 0.153
EI 0.98
Respiratory 0.712
NR-Aromatase 0.284
Antiviral No
Prediction 0.707624