Chemoinformaics analysis of (2Z)-2-Tetradecenoic acid methyl ester


Molecular Weight 240.387 nRot 11
Heavy Atom Molecular Weight 212.163 nRig 2
Exact Molecular Weight 240.209 nRing 0
Solubility: LogS -5.603 nHRing 0
Solubility: LogP 5.845 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 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 2 No. of Arom Bond 0
nHA 2 APOL 45.3242
nHD 0 BPOL 30.6938
QED 0.299
Synth 2.153
Natural Product Likeliness 1.158
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.008
HIA 0.006
CACO-2 -4.556
MDCK 0.0000205
BBB 0.601
PPB 0.967786
VDSS 1.167
FU 0.025506
CYP1A2-inh 0.955
CYP1A2-sub 0.236
CYP2c19-inh 0.686
CYP2c19-sub 0.118
CYP2c9-inh 0.563
CYP2c9-sub 0.925
CYP2d6-inh 0.038
CYP2d6-sub 0.135
CYP3a4-inh 0.519
CYP3a4-sub 0.09
CL 7.713
T12 0.487
hERG 0.11
Ames 0.007
ROA 0.018
SkinSen 0.961
Carcinogencity 0.445
EI 0.981
Respiratory 0.503
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.783816