Chemoinformaics analysis of cis,cis,cis-7,10,13-Hexadecatrienal


Molecular Weight 234.383 nRot 11
Heavy Atom Molecular Weight 208.175 nRig 4
Exact Molecular Weight 234.198 nRing 0
Solubility: LogS -3.246 nHRing 0
Solubility: LogP 2.161 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 1 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 16 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 44.8586
nHD 0 BPOL 26.9514
QED 0.279
Synth 2.891
Natural Product Likeliness 1.742
NR-PPAR-gamma 0.87
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.025
CACO-2 -4.901
MDCK 0.0000773
BBB 0.193
PPB 0.896285
VDSS 2.959
FU 0.0215051
CYP1A2-inh 0.387
CYP1A2-sub 0.876
CYP2c19-inh 0.402
CYP2c19-sub 0.197
CYP2c9-inh 0.196
CYP2c9-sub 0.92
CYP2d6-inh 0.561
CYP2d6-sub 0.934
CYP3a4-inh 0.501
CYP3a4-sub 0.138
CL 4.786
T12 0.915
hERG 0.093
Ames 0.962
ROA 0.005
SkinSen 0.972
Carcinogencity 0.748
EI 0.967
Respiratory 0.928
NR-Aromatase 0.106
Antiviral Yes
Prediction 0.777936