Chemoinformaics analysis of ETHYL FURAN-2-CARBOXYLATE


Molecular Weight 140.138 nRot 2
Heavy Atom Molecular Weight 132.074 nRig 0
Exact Molecular Weight 140.047 nRing 1
Solubility: LogS -4.563 nHRing 1
Solubility: LogP 4.53 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 19.4303
nHD 0 BPOL 12.3657
QED 0.492
Synth 1.502
Natural Product Likeliness 0.699
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.198
MDCK 0.0000182
BBB 0.95
PPB 0.94866
VDSS 2.134
FU 0.0529814
CYP1A2-inh 0.95
CYP1A2-sub 0.687
CYP2c19-inh 0.492
CYP2c19-sub 0.85
CYP2c9-inh 0.569
CYP2c9-sub 0.919
CYP2d6-inh 0.017
CYP2d6-sub 0.089
CYP3a4-inh 0.042
CYP3a4-sub 0.166
CL 8.043
T12 0.345
hERG 0.03
Ames 0.007
ROA 0.062
SkinSen 0.426
Carcinogencity 0.077
EI 0.988
Respiratory 0.335
NR-Aromatase 0.004
Antiviral No
Prediction 0.912172