Chemoinformaics analysis of 3,4-Dimethyl-5-pentylfuran-2(5H)-one


Molecular Weight 182.263 nRot 4
Heavy Atom Molecular Weight 164.119 nRig 12
Exact Molecular Weight 182.131 nRing 1
Solubility: LogS -1.701 nHRing 1
Solubility: LogP 0.44 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 31.9763
nHD 0 BPOL 20.6617
QED 0.574
Synth 1.964
Natural Product Likeliness -0.664
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.007
CACO-2 -4.577
MDCK 0.0000326
BBB 0.954
PPB 0.456486
VDSS 1.449
FU 0.523126
CYP1A2-inh 0.823
CYP1A2-sub 0.927
CYP2c19-inh 0.1
CYP2c19-sub 0.322
CYP2c9-inh 0.031
CYP2c9-sub 0.631
CYP2d6-inh 0.006
CYP2d6-sub 0.216
CYP3a4-inh 0.012
CYP3a4-sub 0.203
CL 4.344
T12 0.803
hERG 0.014
Ames 0.216
ROA 0.52
SkinSen 0.186
Carcinogencity 0.602
EI 0.799
Respiratory 0.806
NR-Aromatase 0.028
Antiviral No
Prediction 0.717899