Chemoinformaics analysis of 2-METHYL-3-BUTENAL


Molecular Weight 84.118 nRot 2
Heavy Atom Molecular Weight 76.054 nRig 2
Exact Molecular Weight 84.0575 nRing 0
Solubility: LogS -0.275 nHRing 0
Solubility: LogP 0.672 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 14.4863
nHD 0 BPOL 8.89366
QED 0.36
Synth 4.118
Natural Product Likeliness 1.477
NR-PPAR-gamma 0.729
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.338
MDCK 0.0000319
BBB 0.891
PPB 0.581016
VDSS 1.343
FU 0.442467
CYP1A2-inh 0.049
CYP1A2-sub 0.469
CYP2c19-inh 0.028
CYP2c19-sub 0.755
CYP2c9-inh 0.006
CYP2c9-sub 0.167
CYP2d6-inh 0.007
CYP2d6-sub 0.185
CYP3a4-inh 0.052
CYP3a4-sub 0.36
CL 7.474
T12 0.82
hERG 0.005
Ames 0.393
ROA 0.085
SkinSen 0.934
Carcinogencity 0.026
EI 0.991
Respiratory 0.857
NR-Aromatase 0.04
Antiviral No
Prediction 0.955861