Chemoinformaics analysis of (2E,4E)-2,4-DODECADIENAL


Molecular Weight 180.291 nRot 8
Heavy Atom Molecular Weight 160.131 nRig 3
Exact Molecular Weight 180.151 nRing 0
Solubility: LogS -3.11 nHRing 0
Solubility: LogP 3.569 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 34.1779
nHD 0 BPOL 20.9321
QED 0.316
Synth 2.777
Natural Product Likeliness 2.195
NR-PPAR-gamma 0.035
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.097
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.601
MDCK 0.0000215
BBB 0.996
PPB 0.66367
VDSS 1.688
FU 0.16745
CYP1A2-inh 0.648
CYP1A2-sub 0.709
CYP2c19-inh 0.23
CYP2c19-sub 0.709
CYP2c9-inh 0.099
CYP2c9-sub 0.835
CYP2d6-inh 0.068
CYP2d6-sub 0.825
CYP3a4-inh 0.15
CYP3a4-sub 0.195
CL 4.247
T12 0.584
hERG 0.053
Ames 0.845
ROA 0.873
SkinSen 0.986
Carcinogencity 0.66
EI 0.987
Respiratory 0.963
NR-Aromatase 0.576
Antiviral No
Prediction 0.713924