Chemoinformaics analysis of METHYL 16-HYDROXYHEXADECANOATE


Molecular Weight 286.456 nRot 15
Heavy Atom Molecular Weight 252.184 nRig 1
Exact Molecular Weight 286.251 nRing 0
Solubility: LogS -5.216 nHRing 0
Solubility: LogP 5.427 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 0.353
Synth 1.869
Natural Product Likeliness 0.431
NR-PPAR-gamma 0.25
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.066
Pgp-sub 0.014
HIA 0.005
CACO-2 -4.77
MDCK 0.000024
BBB 0.471
PPB 0.955633
VDSS 0.842
FU 0.0209831
CYP1A2-inh 0.69
CYP1A2-sub 0.199
CYP2c19-inh 0.391
CYP2c19-sub 0.059
CYP2c9-inh 0.286
CYP2c9-sub 0.931
CYP2d6-inh 0.013
CYP2d6-sub 0.055
CYP3a4-inh 0.318
CYP3a4-sub 0.056
CL 6.563
T12 0.521
hERG 0.143
Ames 0.005
ROA 0.018
SkinSen 0.955
Carcinogencity 0.081
EI 0.958
Respiratory 0.655
NR-Aromatase 0.088
Antiviral Yes
Prediction 0.585827