Chemoinformaics analysis of 12-cis-octadecadienoate


Molecular Weight 371.565 nRot 16
Heavy Atom Molecular Weight 334.269 nRig 9
Exact Molecular Weight 371.282 nRing 1
Solubility: LogS -5.054 nHRing 1
Solubility: LogP 7.121 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 67.4553
nHD 0 BPOL 40.8627
QED 0.179
Synth 2.419
Natural Product Likeliness 0.297
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.16
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.92
MDCK 0.0000173
BBB 0.537
PPB 0.972116
VDSS 1.809
FU 0.0149127
CYP1A2-inh 0.879
CYP1A2-sub 0.18
CYP2c19-inh 0.783
CYP2c19-sub 0.204
CYP2c9-inh 0.596
CYP2c9-sub 0.911
CYP2d6-inh 0.883
CYP2d6-sub 0.145
CYP3a4-inh 0.974
CYP3a4-sub 0.349
CL 6.286
T12 0.586
hERG 0.825
Ames 0.011
ROA 0.432
SkinSen 0.987
Carcinogencity 0.079
EI 0.289
Respiratory 0.969
NR-Aromatase 0.952
Antiviral Yes
Prediction 0.651234