Chemoinformaics analysis of Methyl 3-hydroxyhexadecanoate


Molecular Weight 286.456 nRot 14
Heavy Atom Molecular Weight 252.184 nRig 1
Exact Molecular Weight 286.251 nRing 0
Solubility: LogS -5.429 nHRing 0
Solubility: LogP 5.648 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 53.467
nHD 1 BPOL 36.713
QED 0.374
Synth 2.424
Natural Product Likeliness 0.786
NR-PPAR-gamma 0.622
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.27
Pgp-sub 0.621
HIA 0.008
CACO-2 -4.679
MDCK 0.0000265
BBB 0.889
PPB 0.965385
VDSS 0.642
FU 0.0202155
CYP1A2-inh 0.747
CYP1A2-sub 0.389
CYP2c19-inh 0.449
CYP2c19-sub 0.227
CYP2c9-inh 0.32
CYP2c9-sub 0.901
CYP2d6-inh 0.01
CYP2d6-sub 0.067
CYP3a4-inh 0.315
CYP3a4-sub 0.088
CL 8.604
T12 0.475
hERG 0.111
Ames 0.007
ROA 0.009
SkinSen 0.951
Carcinogencity 0.077
EI 0.953
Respiratory 0.487
NR-Aromatase 0.03
Antiviral Yes
Prediction 0.654719