Chemoinformaics analysis of 2-NAPHTHALEN-1-YLACETIC ACID


Molecular Weight 186.21 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 10
Exact Molecular Weight 186.068 nRing 2
Solubility: LogS -0.693 nHRing 0
Solubility: LogP -0.654 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 1 APOL 28.3119
nHD 1 BPOL 10.9001
QED 0.087
Synth 4.476
Natural Product Likeliness 1.479
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.985
CACO-2 -5.679
MDCK 0.0000345
BBB 0.222
PPB 0.776187
VDSS 0.472
FU 0.19692
CYP1A2-inh 0.007
CYP1A2-sub 0.04
CYP2c19-inh 0.014
CYP2c19-sub 0.052
CYP2c9-inh 0.001
CYP2c9-sub 0.88
CYP2d6-inh 0.006
CYP2d6-sub 0.139
CYP3a4-inh 0.009
CYP3a4-sub 0.003
CL 0.729
T12 0.452
hERG 0.004
Ames 0.022
ROA 0.192
SkinSen 0.05
Carcinogencity 0.217
EI 0.009
Respiratory 0.875
NR-Aromatase 0.012
Antiviral No
Prediction 0.638211