Chemoinformaics analysis of METHYL 2-HYDROXY-5-(4-HYDROXY-3-METHOXYCARBONYLPHENOXY)BENZOATE


Molecular Weight 318.281 nRot 4
Heavy Atom Molecular Weight 304.169 nRig 14
Exact Molecular Weight 318.074 nRing 2
Solubility: LogS -3.877 nHRing 0
Solubility: LogP 4.183 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
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 2
nHetero 7 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 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 41.6691
nHD 2 BPOL 20.9889
QED 0.835
Synth 2.014
Natural Product Likeliness -0.041
NR-PPAR-gamma 0.029
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0
HIA 0.025
CACO-2 -4.751
MDCK 0.0000394
BBB 0.501
PPB 0.986538
VDSS 0.459
FU 0.0371409
CYP1A2-inh 0.949
CYP1A2-sub 0.808
CYP2c19-inh 0.95
CYP2c19-sub 0.063
CYP2c9-inh 0.858
CYP2c9-sub 0.941
CYP2d6-inh 0.658
CYP2d6-sub 0.71
CYP3a4-inh 0.609
CYP3a4-sub 0.163
CL 12.923
T12 0.875
hERG 0.025
Ames 0.138
ROA 0.048
SkinSen 0.369
Carcinogencity 0.886
EI 0.898
Respiratory 0.089
NR-Aromatase 0.663
Antiviral Yes
Prediction 0.718152