Chemoinformaics analysis of 2-Hydroxyhexadecanoic acid


Molecular Weight 272.429 nRot 14
Heavy Atom Molecular Weight 240.173 nRig 1
Exact Molecular Weight 272.235 nRing 0
Solubility: LogS -3.159 nHRing 0
Solubility: LogP 4.884 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 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 32 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 50.4634
nHD 2 BPOL 32.9706
QED 0.372
Synth 2.195
Natural Product Likeliness 0.341
NR-PPAR-gamma 0.274
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.152
HIA 0.023
CACO-2 -4.73
MDCK 0.0000246
BBB 0.956
PPB 0.974461
VDSS 0.907
FU 0.0184866
CYP1A2-inh 0.159
CYP1A2-sub 0.204
CYP2c19-inh 0.275
CYP2c19-sub 0.063
CYP2c9-inh 0.295
CYP2c9-sub 0.957
CYP2d6-inh 0.008
CYP2d6-sub 0.07
CYP3a4-inh 0.063
CYP3a4-sub 0.034
CL 5.968
T12 0.843
hERG 0.017
Ames 0.05
ROA 0.047
SkinSen 0.887
Carcinogencity 0.239
EI 0.972
Respiratory 0.901
NR-Aromatase 0.131
Antiviral Yes
Prediction 0.683068