Chemoinformaics analysis of 2-Methyl-3-(2-furyl)propenal


Molecular Weight 136.15 nRot 2
Heavy Atom Molecular Weight 128.086 nRig 7
Exact Molecular Weight 136.052 nRing 1
Solubility: LogS -1.825 nHRing 1
Solubility: LogP 1.278 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 20.2983
nHD 0 BPOL 10.6297
QED 0.459
Synth 2.677
Natural Product Likeliness -0.093
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.367
MDCK 0.0000216
BBB 0.716
PPB 0.89158
VDSS 2.074
FU 0.186052
CYP1A2-inh 0.931
CYP1A2-sub 0.423
CYP2c19-inh 0.547
CYP2c19-sub 0.305
CYP2c9-inh 0.072
CYP2c9-sub 0.75
CYP2d6-inh 0.01
CYP2d6-sub 0.723
CYP3a4-inh 0.013
CYP3a4-sub 0.212
CL 8.845
T12 0.819
hERG 0.013
Ames 0.282
ROA 0.533
SkinSen 0.184
Carcinogencity 0.831
EI 0.994
Respiratory 0.926
NR-Aromatase 0.014
Antiviral No
Prediction 0.916172