Chemoinformaics analysis of ASPIRIN (ACETYLSALICYLIC-ACID; NOT NATURAL)


Molecular Weight 322.314 nRot 13
Heavy Atom Molecular Weight 300.138 nRig 3
Exact Molecular Weight 322.138 nRing 0
Solubility: LogS -0.741 nHRing 0
Solubility: LogP -4.403 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 7 APOL 43.3254
nHD 7 BPOL 25.8146
QED 0.174
Synth 3.581
Natural Product Likeliness 0.469
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.077
HIA 0.888
CACO-2 -6.568
MDCK 0.00292875
BBB 0.34
PPB 0.170611
VDSS 0.582
FU 0.825744
CYP1A2-inh 0
CYP1A2-sub 0.015
CYP2c19-inh 0.015
CYP2c19-sub 0.036
CYP2c9-inh 0.001
CYP2c9-sub 0.188
CYP2d6-inh 0
CYP2d6-sub 0.132
CYP3a4-inh 0.001
CYP3a4-sub 0
CL 1.689
T12 0.842
hERG 0.009
Ames 0.024
ROA 0.002
SkinSen 0.238
Carcinogencity 0.029
EI 0.051
Respiratory 0.105
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.667166