Chemoinformaics analysis of 2-HYDROXY-3-[(E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXYBUTANEDIOIC ACID


Molecular Weight 326.257 nRot 7
Heavy Atom Molecular Weight 312.145 nRig 10
Exact Molecular Weight 326.064 nRing 1
Solubility: LogS -1.228 nHRing 0
Solubility: LogP -0.193 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 9 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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 7 APOL 39.9331
nHD 4 BPOL 20.1209
QED 0.22
Synth 3.13
Natural Product Likeliness 0.973
NR-PPAR-gamma 0.094
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.085
HIA 0.945
CACO-2 -6.103
MDCK 0.000253337
BBB 0.749
PPB 0.798281
VDSS 0.212
FU 0.218932
CYP1A2-inh 0.076
CYP1A2-sub 0.051
CYP2c19-inh 0.044
CYP2c19-sub 0.05
CYP2c9-inh 0.057
CYP2c9-sub 0.723
CYP2d6-inh 0.012
CYP2d6-sub 0.163
CYP3a4-inh 0.027
CYP3a4-sub 0.059
CL 3.279
T12 0.964
hERG 0.013
Ames 0.007
ROA 0.01
SkinSen 0.159
Carcinogencity 0.093
EI 0.016
Respiratory 0.096
NR-Aromatase 0.032
Antiviral Yes
Prediction 0.556867