Chemoinformaics analysis of Methyl tetradeca-2,4-dienoate


Molecular Weight 238.371 nRot 10
Heavy Atom Molecular Weight 212.163 nRig 3
Exact Molecular Weight 238.193 nRing 0
Solubility: LogS -4.782 nHRing 0
Solubility: LogP 5.065 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 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 26 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 43.9906
nHD 0 BPOL 28.6874
QED 0.32
Synth 2.463
Natural Product Likeliness 1.47
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.132
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.578
MDCK 0.0000237
BBB 0.947
PPB 0.960129
VDSS 0.832
FU 0.0363867
CYP1A2-inh 0.965
CYP1A2-sub 0.65
CYP2c19-inh 0.723
CYP2c19-sub 0.752
CYP2c9-inh 0.446
CYP2c9-sub 0.87
CYP2d6-inh 0.132
CYP2d6-sub 0.549
CYP3a4-inh 0.744
CYP3a4-sub 0.216
CL 5.67
T12 0.706
hERG 0.137
Ames 0.026
ROA 0.551
SkinSen 0.978
Carcinogencity 0.59
EI 0.943
Respiratory 0.96
NR-Aromatase 0.254
Antiviral Yes
Prediction 0.783719