Chemoinformaics analysis of (E)-16-HYDROXYHEXADEC-7-ENOIC ACID


Molecular Weight 270.413 nRot 14
Heavy Atom Molecular Weight 240.173 nRig 8
Exact Molecular Weight 270.219 nRing 0
Solubility: LogS -1.184 nHRing 0
Solubility: LogP 0.281 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 49.1298
nHD 2 BPOL 30.9642
QED 0.417
Synth 2.355
Natural Product Likeliness 0.585
NR-PPAR-gamma 0.171
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.482
MDCK 0.0000219
BBB 0.98
PPB 0.881964
VDSS 1.556
FU 0.0696506
CYP1A2-inh 0.28
CYP1A2-sub 0.146
CYP2c19-inh 0.088
CYP2c19-sub 0.383
CYP2c9-inh 0.023
CYP2c9-sub 0.092
CYP2d6-inh 0.001
CYP2d6-sub 0.268
CYP3a4-inh 0.004
CYP3a4-sub 0.211
CL 4.034
T12 0.931
hERG 0.004
Ames 0.131
ROA 0.903
SkinSen 0.956
Carcinogencity 0.775
EI 0.983
Respiratory 0.98
NR-Aromatase 0.649
Antiviral Yes
Prediction 0.685206