Chemoinformaics analysis of 9,17-OCTADECADIENAL, (Z)-


Molecular Weight 264.453 nRot 15
Heavy Atom Molecular Weight 232.197 nRig 3
Exact Molecular Weight 264.245 nRing 0
Solubility: LogS -5.917 nHRing 0
Solubility: LogP 6.72 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 52.1994
nHD 0 BPOL 32.9706
QED 0.201
Synth 2.465
Natural Product Likeliness 1.146
NR-PPAR-gamma 0.757
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.749
MDCK 0.0000141
BBB 0.942
PPB 0.948173
VDSS 2.426
FU 0.0171996
CYP1A2-inh 0.472
CYP1A2-sub 0.184
CYP2c19-inh 0.424
CYP2c19-sub 0.064
CYP2c9-inh 0.292
CYP2c9-sub 0.941
CYP2d6-inh 0.433
CYP2d6-sub 0.631
CYP3a4-inh 0.66
CYP3a4-sub 0.054
CL 3.809
T12 0.165
hERG 0.102
Ames 0.072
ROA 0.011
SkinSen 0.988
Carcinogencity 0.163
EI 0.972
Respiratory 0.921
NR-Aromatase 0.144
Antiviral Yes
Prediction 0.626338