Chemoinformaics analysis of Decadienoic acid methyl ester


Molecular Weight 182.263 nRot 6
Heavy Atom Molecular Weight 164.119 nRig 3
Exact Molecular Weight 182.131 nRing 0
Solubility: LogS -3.118 nHRing 0
Solubility: LogP 3.224 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 31.9763
nHD 0 BPOL 20.6617
QED 0.358
Synth 2.665
Natural Product Likeliness 1.785
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.472
MDCK 0.0000349
BBB 0.992
PPB 0.879521
VDSS 0.734
FU 0.130028
CYP1A2-inh 0.87
CYP1A2-sub 0.573
CYP2c19-inh 0.429
CYP2c19-sub 0.828
CYP2c9-inh 0.125
CYP2c9-sub 0.712
CYP2d6-inh 0.037
CYP2d6-sub 0.731
CYP3a4-inh 0.173
CYP3a4-sub 0.283
CL 8.038
T12 0.841
hERG 0.053
Ames 0.041
ROA 0.751
SkinSen 0.971
Carcinogencity 0.737
EI 0.947
Respiratory 0.947
NR-Aromatase 0.216
Antiviral No
Prediction 0.798516