Chemoinformaics analysis of 6-HEPTADECENYLSALICYLIC-ACID


Molecular Weight 205.169 nRot 1
Heavy Atom Molecular Weight 198.113 nRig 13
Exact Molecular Weight 205.038 nRing 2
Solubility: LogS -2.857 nHRing 1
Solubility: LogP 0.812 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 3 APOL 25.6756
nHD 3 BPOL 9.32845
QED 0.646
Synth 2.2
Natural Product Likeliness 0.492
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.003
HIA 0.065
CACO-2 -5.266
MDCK 0.00000438
BBB 0.208
PPB 0.428819
VDSS 0.56
FU 0.509705
CYP1A2-inh 0.111
CYP1A2-sub 0.103
CYP2c19-inh 0.051
CYP2c19-sub 0.045
CYP2c9-inh 0.019
CYP2c9-sub 0.272
CYP2d6-inh 0.008
CYP2d6-sub 0.137
CYP3a4-inh 0.034
CYP3a4-sub 0.039
CL 3.34
T12 0.913
hERG 0.02
Ames 0.012
ROA 0.283
SkinSen 0.28
Carcinogencity 0.03
EI 0.922
Respiratory 0.963
NR-Aromatase 0.007
Antiviral No
Prediction 0.801435