Chemoinformaics analysis of 2-Methyl-oct-2-enedial


Molecular Weight 154.209 nRot 6
Heavy Atom Molecular Weight 140.097 nRig 3
Exact Molecular Weight 154.099 nRing 0
Solubility: LogS -1.399 nHRing 0
Solubility: LogP 0.647 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 2 APOL 25.9691
nHD 0 BPOL 15.7809
QED 0.332
Synth 2.978
Natural Product Likeliness 2.597
NR-PPAR-gamma 0.062
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.028
Pgp-sub 0.002
HIA 0.011
CACO-2 -4.524
MDCK 0.0000221
BBB 0.992
PPB 0.379257
VDSS 0.986
FU 0.696824
CYP1A2-inh 0.17
CYP1A2-sub 0.758
CYP2c19-inh 0.091
CYP2c19-sub 0.572
CYP2c9-inh 0.023
CYP2c9-sub 0.932
CYP2d6-inh 0.016
CYP2d6-sub 0.739
CYP3a4-inh 0.023
CYP3a4-sub 0.152
CL 5.73
T12 0.83
hERG 0.011
Ames 0.941
ROA 0.025
SkinSen 0.965
Carcinogencity 0.049
EI 0.993
Respiratory 0.973
NR-Aromatase 0.079
Antiviral No
Prediction 0.952581