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


Molecular Weight 126.155 nRot 1
Heavy Atom Molecular Weight 116.075 nRig 7
Exact Molecular Weight 126.068 nRing 1
Solubility: LogS -1.251 nHRing 1
Solubility: LogP 1.205 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 1
No. of Carbon atom 7 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 19.9619
nHD 0 BPOL 12.6361
QED 0.39
Synth 3.811
Natural Product Likeliness 3.019
NR-PPAR-gamma 0.08
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.413
MDCK 0.0000334
BBB 0.997
PPB 0.589775
VDSS 0.984
FU 0.602326
CYP1A2-inh 0.087
CYP1A2-sub 0.423
CYP2c19-inh 0.072
CYP2c19-sub 0.79
CYP2c9-inh 0.01
CYP2c9-sub 0.256
CYP2d6-inh 0.013
CYP2d6-sub 0.221
CYP3a4-inh 0.213
CYP3a4-sub 0.359
CL 6.946
T12 0.835
hERG 0.013
Ames 0.026
ROA 0.206
SkinSen 0.793
Carcinogencity 0.637
EI 0.926
Respiratory 0.133
NR-Aromatase 0.021
Antiviral No
Prediction 0.942151