Chemoinformaics analysis of 6-Hexylsalicylic acid


Molecular Weight 222.284 nRot 6
Heavy Atom Molecular Weight 204.14 nRig 7
Exact Molecular Weight 222.126 nRing 1
Solubility: LogS -3.19 nHRing 0
Solubility: LogP 4.36 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 36.1183
nHD 2 BPOL 18.9257
QED 0.726
Synth 1.923
Natural Product Likeliness 0.796
NR-PPAR-gamma 0.929
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.011
CACO-2 -4.857
MDCK 0.0000245
BBB 0.23
PPB 0.965055
VDSS 0.202
FU 0.0218229
CYP1A2-inh 0.321
CYP1A2-sub 0.386
CYP2c19-inh 0.068
CYP2c19-sub 0.062
CYP2c9-inh 0.507
CYP2c9-sub 0.244
CYP2d6-inh 0.405
CYP2d6-sub 0.131
CYP3a4-inh 0.04
CYP3a4-sub 0.049
CL 1.554
T12 0.821
hERG 0.124
Ames 0.013
ROA 0.183
SkinSen 0.253
Carcinogencity 0.081
EI 0.98
Respiratory 0.711
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.591322