Chemoinformaics analysis of Benzyl 2-hydroxy-5-methoxybenzoate


Molecular Weight 258.273 nRot 4
Heavy Atom Molecular Weight 244.161 nRig 13
Exact Molecular Weight 258.089 nRing 2
Solubility: LogS -3.842 nHRing 0
Solubility: LogP 3.677 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 1.579
Natural Product Likeliness -0.212
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0
HIA 0.005
CACO-2 -4.696
MDCK 0.0000247
BBB 0.561
PPB 0.987349
VDSS 0.685
FU 0.0256604
CYP1A2-inh 0.98
CYP1A2-sub 0.84
CYP2c19-inh 0.97
CYP2c19-sub 0.104
CYP2c9-inh 0.83
CYP2c9-sub 0.912
CYP2d6-inh 0.892
CYP2d6-sub 0.863
CYP3a4-inh 0.407
CYP3a4-sub 0.272
CL 13.188
T12 0.785
hERG 0.063
Ames 0.104
ROA 0.018
SkinSen 0.448
Carcinogencity 0.451
EI 0.974
Respiratory 0.055
NR-Aromatase 0.116
Antiviral No
Prediction 0.739811