Chemoinformaics analysis of (2Z,4E)-nona-2,4-dienal


Molecular Weight 138.21 nRot 5
Heavy Atom Molecular Weight 124.098 nRig 3
Exact Molecular Weight 138.104 nRing 0
Solubility: LogS -1.987 nHRing 0
Solubility: LogP 2.124 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 25.1671
nHD 0 BPOL 14.9129
QED 0.421
Synth 3.199
Natural Product Likeliness 2.351
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.533
MDCK 0.0000297
BBB 0.988
PPB 0.406697
VDSS 1.125
FU 0.428009
CYP1A2-inh 0.299
CYP1A2-sub 0.582
CYP2c19-inh 0.056
CYP2c19-sub 0.73
CYP2c9-inh 0.014
CYP2c9-sub 0.734
CYP2d6-inh 0.019
CYP2d6-sub 0.864
CYP3a4-inh 0.024
CYP3a4-sub 0.21
CL 6.283
T12 0.714
hERG 0.03
Ames 0.895
ROA 0.88
SkinSen 0.983
Carcinogencity 0.642
EI 0.99
Respiratory 0.957
NR-Aromatase 0.443
Antiviral No
Prediction 0.949148