Chemoinformaics analysis of METHYLSALICYLIC-ESTER


Molecular Weight 152.149 nRot 1
Heavy Atom Molecular Weight 144.085 nRig 7
Exact Molecular Weight 152.047 nRing 1
Solubility: LogS -2.008 nHRing 0
Solubility: LogP 2.338 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 3 APOL 21.1003
nHD 1 BPOL 10.6297
QED 0.614
Synth 1.462
Natural Product Likeliness 0.026
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.392
MDCK 0.0000298
BBB 0.793
PPB 0.871409
VDSS 0.722
FU 0.134443
CYP1A2-inh 0.937
CYP1A2-sub 0.835
CYP2c19-inh 0.596
CYP2c19-sub 0.218
CYP2c9-inh 0.248
CYP2c9-sub 0.875
CYP2d6-inh 0.252
CYP2d6-sub 0.542
CYP3a4-inh 0.065
CYP3a4-sub 0.225
CL 12.797
T12 0.865
hERG 0.017
Ames 0.088
ROA 0.035
SkinSen 0.276
Carcinogencity 0.146
EI 0.988
Respiratory 0.14
NR-Aromatase 0.013
Antiviral No
Prediction 0.856744