Chemoinformaics analysis of 3-Butyl-5-methyldihydro-2(3H)-furanone


Molecular Weight 156.225 nRot 3
Heavy Atom Molecular Weight 140.097 nRig 6
Exact Molecular Weight 156.115 nRing 1
Solubility: LogS -2.745 nHRing 1
Solubility: LogP 2.782 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
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 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 27.3027
nHD 0 BPOL 18.6553
QED 0.585
Synth 3.24
Natural Product Likeliness 1.848
NR-PPAR-gamma 0.189
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.43
MDCK 0.0000316
BBB 0.995
PPB 0.58987
VDSS 1.05
FU 0.461005
CYP1A2-inh 0.536
CYP1A2-sub 0.46
CYP2c19-inh 0.158
CYP2c19-sub 0.79
CYP2c9-inh 0.081
CYP2c9-sub 0.836
CYP2d6-inh 0.006
CYP2d6-sub 0.327
CYP3a4-inh 0.123
CYP3a4-sub 0.265
CL 9.566
T12 0.374
hERG 0.016
Ames 0.028
ROA 0.029
SkinSen 0.929
Carcinogencity 0.637
EI 0.983
Respiratory 0.604
NR-Aromatase 0.013
Antiviral No
Prediction 0.939437