Chemoinformaics analysis of 2-((3,3-Dimethyloxiran-2-yl)methyl)-3-methylfuran


Molecular Weight 166.22 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 8
Exact Molecular Weight 166.099 nRing 2
Solubility: LogS -2.102 nHRing 2
Solubility: LogP 2.529 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 27.6391
nHD 0 BPOL 17.5169
QED 0.63
Synth 3.487
Natural Product Likeliness 2.1
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.386
MDCK 0.0000346
BBB 0.272
PPB 0.902315
VDSS 2.528
FU 0.142651
CYP1A2-inh 0.185
CYP1A2-sub 0.301
CYP2c19-inh 0.302
CYP2c19-sub 0.81
CYP2c9-inh 0.148
CYP2c9-sub 0.199
CYP2d6-inh 0.011
CYP2d6-sub 0.837
CYP3a4-inh 0.028
CYP3a4-sub 0.417
CL 11.799
T12 0.457
hERG 0.022
Ames 0.016
ROA 0.068
SkinSen 0.087
Carcinogencity 0.571
EI 0.563
Respiratory 0.961
NR-Aromatase 0.01
Antiviral No
Prediction 0.898724