Chemoinformaics analysis of 2-Hydroxyhexadecyl butanoate


Molecular Weight 328.537 nRot 17
Heavy Atom Molecular Weight 288.217 nRig 1
Exact Molecular Weight 328.298 nRing 0
Solubility: LogS -5.874 nHRing 0
Solubility: LogP 7.055 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 3 APOL 62.4777
nHD 1 BPOL 42.7323
QED 0.272
Synth 2.525
Natural Product Likeliness 0.738
NR-PPAR-gamma 0.634
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.039
Pgp-sub 0.908
HIA 0.004
CACO-2 -4.762
MDCK 0.0000218
BBB 0.131
PPB 0.973992
VDSS 0.869
FU 0.016164
CYP1A2-inh 0.42
CYP1A2-sub 0.196
CYP2c19-inh 0.351
CYP2c19-sub 0.064
CYP2c9-inh 0.217
CYP2c9-sub 0.903
CYP2d6-inh 0.027
CYP2d6-sub 0.069
CYP3a4-inh 0.427
CYP3a4-sub 0.062
CL 8.359
T12 0.367
hERG 0.238
Ames 0.008
ROA 0.015
SkinSen 0.951
Carcinogencity 0.069
EI 0.751
Respiratory 0.668
NR-Aromatase 0.146
Antiviral Yes
Prediction 0.533236