Chemoinformaics analysis of 2(3H)-Furanone, dihydro-3-methyl-, (R)-


Molecular Weight 100.117 nRot 0
Heavy Atom Molecular Weight 92.053 nRig 6
Exact Molecular Weight 100.052 nRing 1
Solubility: LogS -6.948 nHRing 1
Solubility: LogP 7.624 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 1
No. of Carbon atom 5 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 15.2883
nHD 0 BPOL 10.6297
QED 0.424
Synth 2.202
Natural Product Likeliness 0.428
NR-PPAR-gamma 0.07
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.3
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.516
MDCK 0.00000869
BBB 0.247
PPB 0.985248
VDSS 2.487
FU 0.00944045
CYP1A2-inh 0.595
CYP1A2-sub 0.494
CYP2c19-inh 0.601
CYP2c19-sub 0.217
CYP2c9-inh 0.392
CYP2c9-sub 0.942
CYP2d6-inh 0.155
CYP2d6-sub 0.118
CYP3a4-inh 0.453
CYP3a4-sub 0.217
CL 5.339
T12 0.055
hERG 0.18
Ames 0.01
ROA 0.095
SkinSen 0.934
Carcinogencity 0.066
EI 0.989
Respiratory 0.187
NR-Aromatase 0.03
Antiviral No
Prediction 0.940861