Chemoinformaics analysis of 2-(Hydroxymethyl)acrylic acid


Molecular Weight 102.089 nRot 2
Heavy Atom Molecular Weight 96.041 nRig 2
Exact Molecular Weight 102.032 nRing 0
Solubility: LogS 0.249 nHRing 0
Solubility: LogP -1.103 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 13.0868
nHD 2 BPOL 6.88724
QED 0.467
Synth 2.934
Natural Product Likeliness 1.997
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.011
CACO-2 -5.216
MDCK 0.00270364
BBB 0.541
PPB 0.169076
VDSS 0.33
FU 0.771081
CYP1A2-inh 0.024
CYP1A2-sub 0.052
CYP2c19-inh 0.025
CYP2c19-sub 0.054
CYP2c9-inh 0.034
CYP2c9-sub 0.06
CYP2d6-inh 0.009
CYP2d6-sub 0.173
CYP3a4-inh 0.008
CYP3a4-sub 0.048
CL 3.736
T12 0.886
hERG 0.015
Ames 0.05
ROA 0.149
SkinSen 0.854
Carcinogencity 0.055
EI 0.994
Respiratory 0.221
NR-Aromatase 0.009
Antiviral No
Prediction 0.979126