Chemoinformaics analysis of 1-Hydroxy-2-naphthoic acid


Molecular Weight 188.182 nRot 1
Heavy Atom Molecular Weight 180.118 nRig 12
Exact Molecular Weight 188.047 nRing 2
Solubility: LogS -3.215 nHRing 0
Solubility: LogP 3.381 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 14 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 2 APOL 26.1103
nHD 2 BPOL 8.89366
QED 0.721
Synth 1.627
Natural Product Likeliness 0.148
NR-PPAR-gamma 0.879
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.217
CACO-2 -5.04
MDCK 0.0000127
BBB 0.379
PPB 0.952913
VDSS 0.262
FU 0.0348302
CYP1A2-inh 0.166
CYP1A2-sub 0.106
CYP2c19-inh 0.051
CYP2c19-sub 0.057
CYP2c9-inh 0.206
CYP2c9-sub 0.097
CYP2d6-inh 0.043
CYP2d6-sub 0.103
CYP3a4-inh 0.025
CYP3a4-sub 0.063
CL 2.306
T12 0.855
hERG 0.041
Ames 0.013
ROA 0.584
SkinSen 0.416
Carcinogencity 0.348
EI 0.903
Respiratory 0.961
NR-Aromatase 0.011
Antiviral No
Prediction 0.667331