Chemoinformaics analysis of 3-Chloropropionic Acid


Molecular Weight 108.524 nRot 2
Heavy Atom Molecular Weight 103.484 nRig 1
Exact Molecular Weight 107.998 nRing 0
Solubility: LogS 0.17 nHRing 0
Solubility: LogP 0.587 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 12.128
nHD 1 BPOL 6.39403
QED 0.529
Synth 2.326
Natural Product Likeliness 0.131
NR-PPAR-gamma 0.491
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.004
CACO-2 -5.526
MDCK 0.00168043
BBB 0.902
PPB 0.584345
VDSS 0.247
FU 0.496563
CYP1A2-inh 0.021
CYP1A2-sub 0.194
CYP2c19-inh 0.024
CYP2c19-sub 0.064
CYP2c9-inh 0.008
CYP2c9-sub 0.887
CYP2d6-inh 0.01
CYP2d6-sub 0.272
CYP3a4-inh 0.008
CYP3a4-sub 0.047
CL 6.94
T12 0.889
hERG 0.009
Ames 0.97
ROA 0.585
SkinSen 0.467
Carcinogencity 0.614
EI 0.981
Respiratory 0.175
NR-Aromatase 0.005
Antiviral No
Prediction 0.953983