Chemoinformaics analysis of 26-HYDROXY-HEXACOSANOIC-ACID


Molecular Weight 412.699 nRot 25
Heavy Atom Molecular Weight 360.283 nRig 1
Exact Molecular Weight 412.392 nRing 0
Solubility: LogS -5.427 nHRing 0
Solubility: LogP 9.469 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 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 80.4992
nHD 2 BPOL 53.0348
QED 0.148
Synth 1.711
Natural Product Likeliness 0.337
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.01
CACO-2 -5.261
MDCK 0.00000888
BBB 0.006
PPB 0.977741
VDSS 1.154
FU 0.00685891
CYP1A2-inh 0.095
CYP1A2-sub 0.138
CYP2c19-inh 0.132
CYP2c19-sub 0.043
CYP2c9-inh 0.046
CYP2c9-sub 0.995
CYP2d6-inh 0.006
CYP2d6-sub 0.018
CYP3a4-inh 0.057
CYP3a4-sub 0.006
CL 3.224
T12 0.25
hERG 0.182
Ames 0.004
ROA 0.007
SkinSen 0.963
Carcinogencity 0.032
EI 0.913
Respiratory 0.837
NR-Aromatase 0.181
Antiviral No
Prediction 0.591171