Chemoinformaics analysis of 3-METHYL-2-BUTENAL


Molecular Weight 84.118 nRot 1
Heavy Atom Molecular Weight 76.054 nRig 2
Exact Molecular Weight 84.0575 nRing 0
Solubility: LogS -0.736 nHRing 0
Solubility: LogP 0.98 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 0.344
Synth 3.131
Natural Product Likeliness 1.988
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.009
HIA 0.009
CACO-2 -4.149
MDCK 0.0000294
BBB 0.998
PPB 0.283268
VDSS 1.455
FU 0.785979
CYP1A2-inh 0.547
CYP1A2-sub 0.775
CYP2c19-inh 0.111
CYP2c19-sub 0.884
CYP2c9-inh 0.027
CYP2c9-sub 0.763
CYP2d6-inh 0.014
CYP2d6-sub 0.807
CYP3a4-inh 0.006
CYP3a4-sub 0.26
CL 5.93
T12 0.829
hERG 0.008
Ames 0.56
ROA 0.8
SkinSen 0.936
Carcinogencity 0.821
EI 0.992
Respiratory 0.958
NR-Aromatase 0.004
Antiviral No
Prediction 0.955861