Chemoinformaics analysis of Methyl 3-hydroxytetradecanoate


Molecular Weight 258.402 nRot 12
Heavy Atom Molecular Weight 228.162 nRig 1
Exact Molecular Weight 258.219 nRing 0
Solubility: LogS -4.463 nHRing 0
Solubility: LogP 4.631 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 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 15 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 47.4598
nHD 1 BPOL 32.7002
QED 0.427
Synth 2.399
Natural Product Likeliness 0.873
NR-PPAR-gamma 0.47
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.533
Pgp-sub 0.571
HIA 0.008
CACO-2 -4.621
MDCK 0.00003
BBB 0.976
PPB 0.934718
VDSS 0.648
FU 0.0414563
CYP1A2-inh 0.86
CYP1A2-sub 0.603
CYP2c19-inh 0.497
CYP2c19-sub 0.429
CYP2c9-inh 0.391
CYP2c9-sub 0.867
CYP2d6-inh 0.008
CYP2d6-sub 0.077
CYP3a4-inh 0.213
CYP3a4-sub 0.111
CL 9.612
T12 0.625
hERG 0.068
Ames 0.009
ROA 0.01
SkinSen 0.944
Carcinogencity 0.103
EI 0.956
Respiratory 0.327
NR-Aromatase 0.028
Antiviral Yes
Prediction 0.722047