Chemoinformaics analysis of 3-HYDROXY-5-PHENYLVALERIC ACID


Molecular Weight 194.23 nRot 5
Heavy Atom Molecular Weight 180.118 nRig 7
Exact Molecular Weight 194.094 nRing 1
Solubility: LogS -1.326 nHRing 0
Solubility: LogP 1.446 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 30.1111
nHD 2 BPOL 14.9129
QED 0.746
Synth 2.098
Natural Product Likeliness 0.86
NR-PPAR-gamma 0.924
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.022
HIA 0.453
CACO-2 -5.118
MDCK 0.0000211
BBB 0.356
PPB 0.695091
VDSS 0.14
FU 0.2487
CYP1A2-inh 0.038
CYP1A2-sub 0.076
CYP2c19-inh 0.023
CYP2c19-sub 0.316
CYP2c9-inh 0.01
CYP2c9-sub 0.927
CYP2d6-inh 0.005
CYP2d6-sub 0.243
CYP3a4-inh 0.004
CYP3a4-sub 0.137
CL 10.832
T12 0.864
hERG 0.029
Ames 0.015
ROA 0.017
SkinSen 0.302
Carcinogencity 0.08
EI 0.965
Respiratory 0.049
NR-Aromatase 0.007
Antiviral No
Prediction 0.746942