Chemoinformaics analysis of 2(3H)-Furanone, 5-dodecyldihydro-


Molecular Weight 254.414 nRot 11
Heavy Atom Molecular Weight 224.174 nRig 3
Exact Molecular Weight 254.225 nRing 1
Solubility: LogS -0.46 nHRing 1
Solubility: LogP 0.912 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 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 48.3278
nHD 0 BPOL 32.7002
QED 0.399
Synth 3.483
Natural Product Likeliness 2.623
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.459
MDCK 0.0000262
BBB 0.974
PPB 0.342501
VDSS 1.145
FU 0.675026
CYP1A2-inh 0.082
CYP1A2-sub 0.434
CYP2c19-inh 0.032
CYP2c19-sub 0.671
CYP2c9-inh 0.008
CYP2c9-sub 0.578
CYP2d6-inh 0.007
CYP2d6-sub 0.887
CYP3a4-inh 0.009
CYP3a4-sub 0.205
CL 7.011
T12 0.747
hERG 0.016
Ames 0.969
ROA 0.837
SkinSen 0.982
Carcinogencity 0.698
EI 0.993
Respiratory 0.966
NR-Aromatase 0.46
Antiviral Yes
Prediction 0.710861