Chemoinformaics analysis of salicylic acid-methyl-ester


Molecular Weight 195.174 nRot 2
Heavy Atom Molecular Weight 186.102 nRig 8
Exact Molecular Weight 195.053 nRing 1
Solubility: LogS -1.839 nHRing 0
Solubility: LogP 0.81 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 25.3391
nHD 1 BPOL 13.6669
QED 0.712
Synth 1.767
Natural Product Likeliness -0.301
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.59
MDCK 0.0000493
BBB 0.999
PPB 0.694222
VDSS 0.506
FU 0.361379
CYP1A2-inh 0.874
CYP1A2-sub 0.549
CYP2c19-inh 0.164
CYP2c19-sub 0.143
CYP2c9-inh 0.066
CYP2c9-sub 0.639
CYP2d6-inh 0.014
CYP2d6-sub 0.368
CYP3a4-inh 0.023
CYP3a4-sub 0.187
CL 8.875
T12 0.795
hERG 0.03
Ames 0.742
ROA 0.309
SkinSen 0.509
Carcinogencity 0.689
EI 0.267
Respiratory 0.027
NR-Aromatase 0.006
Antiviral No
Prediction 0.876748