Chemoinformaics analysis of Benzyl 2-hydroxy-6-methoxybenzoate


Molecular Weight 258.273 nRot 4
Heavy Atom Molecular Weight 244.161 nRig 13
Exact Molecular Weight 258.089 nRing 2
Solubility: LogS -3.35 nHRing 0
Solubility: LogP 3.261 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 37.5931
nHD 1 BPOL 18.3849
QED 0.857
Synth 1.675
Natural Product Likeliness 0.051
NR-PPAR-gamma 0.315
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0
HIA 0.004
CACO-2 -4.708
MDCK 0.0000311
BBB 0.574
PPB 0.968015
VDSS 0.782
FU 0.0403837
CYP1A2-inh 0.988
CYP1A2-sub 0.781
CYP2c19-inh 0.961
CYP2c19-sub 0.134
CYP2c9-inh 0.825
CYP2c9-sub 0.829
CYP2d6-inh 0.907
CYP2d6-sub 0.712
CYP3a4-inh 0.593
CYP3a4-sub 0.298
CL 13.029
T12 0.813
hERG 0.082
Ames 0.101
ROA 0.014
SkinSen 0.453
Carcinogencity 0.544
EI 0.983
Respiratory 0.057
NR-Aromatase 0.029
Antiviral No
Prediction 0.719728