Chemoinformaics analysis of 4-HYDROXYANACARDIC-ACID


Molecular Weight 164.16 nRot 2
Heavy Atom Molecular Weight 156.096 nRig 8
Exact Molecular Weight 164.047 nRing 1
Solubility: LogS -1.363 nHRing 0
Solubility: LogP 1.923 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
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 9 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 22.7703
nHD 2 BPOL 8.89366
QED 0.651
Synth 1.783
Natural Product Likeliness 0.841
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.017
HIA 0.009
CACO-2 -4.961
MDCK 0.0000132
BBB 0.29
PPB 0.853614
VDSS 0.293
FU 0.137251
CYP1A2-inh 0.061
CYP1A2-sub 0.067
CYP2c19-inh 0.046
CYP2c19-sub 0.052
CYP2c9-inh 0.232
CYP2c9-sub 0.566
CYP2d6-inh 0.019
CYP2d6-sub 0.169
CYP3a4-inh 0.031
CYP3a4-sub 0.08
CL 6.299
T12 0.919
hERG 0.025
Ames 0.045
ROA 0.796
SkinSen 0.941
Carcinogencity 0.151
EI 0.988
Respiratory 0.512
NR-Aromatase 0.011
Antiviral No
Prediction 0.87293