Chemoinformaics analysis of 6-(PENTADECYL)-SALICYLIC-ACID


Molecular Weight 320.473 nRot 13
Heavy Atom Molecular Weight 288.217 nRig 7
Exact Molecular Weight 320.235 nRing 1
Solubility: LogS -3.286 nHRing 0
Solubility: LogP 7.475 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 2 APOL 57.1434
nHD 2 BPOL 32.9706
QED 0.442
Synth 2.027
Natural Product Likeliness 0.554
NR-PPAR-gamma 0.977
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.005
CACO-2 -5.033
MDCK 0.0000194
BBB 0.039
PPB 0.996256
VDSS 0.438
FU 0.00674193
CYP1A2-inh 0.396
CYP1A2-sub 0.185
CYP2c19-inh 0.481
CYP2c19-sub 0.063
CYP2c9-inh 0.249
CYP2c9-sub 0.732
CYP2d6-inh 0.689
CYP2d6-sub 0.084
CYP3a4-inh 0.098
CYP3a4-sub 0.021
CL 1.725
T12 0.401
hERG 0.323
Ames 0.01
ROA 0.037
SkinSen 0.569
Carcinogencity 0.046
EI 0.982
Respiratory 0.888
NR-Aromatase 0.083
Antiviral Yes
Prediction 0.601369