Chemoinformaics analysis of 22-HYDROXY-DOCOSANOIC-ACID


Molecular Weight 356.591 nRot 21
Heavy Atom Molecular Weight 312.239 nRig 1
Exact Molecular Weight 356.329 nRing 0
Solubility: LogS -4.627 nHRing 0
Solubility: LogP 7.844 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 68.4849
nHD 2 BPOL 45.0091
QED 0.221
Synth 1.705
Natural Product Likeliness 0.391
NR-PPAR-gamma 0.98
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.011
CACO-2 -5.266
MDCK 0.0000185
BBB 0.016
PPB 0.980318
VDSS 0.806
FU 0.00798271
CYP1A2-inh 0.175
CYP1A2-sub 0.151
CYP2c19-inh 0.169
CYP2c19-sub 0.049
CYP2c9-inh 0.083
CYP2c9-sub 0.992
CYP2d6-inh 0.003
CYP2d6-sub 0.027
CYP3a4-inh 0.038
CYP3a4-sub 0.009
CL 3.063
T12 0.452
hERG 0.108
Ames 0.004
ROA 0.011
SkinSen 0.952
Carcinogencity 0.045
EI 0.944
Respiratory 0.837
NR-Aromatase 0.203
Antiviral Yes
Prediction 0.555773