Chemoinformaics analysis of 2,5-Diethyltetrahydrofuran


Molecular Weight 128.215 nRot 2
Heavy Atom Molecular Weight 112.087 nRig 5
Exact Molecular Weight 128.12 nRing 1
Solubility: LogS -1.937 nHRing 1
Solubility: LogP 2.283 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 24.8307
nHD 0 BPOL 17.7873
QED 0.554
Synth 3.24
Natural Product Likeliness 0.68
NR-PPAR-gamma 0.711
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.013
HIA 0.002
CACO-2 -4.26
MDCK 0.0000254
BBB 0.806
PPB 0.523053
VDSS 2.459
FU 0.294775
CYP1A2-inh 0.178
CYP1A2-sub 0.573
CYP2c19-inh 0.035
CYP2c19-sub 0.92
CYP2c9-inh 0.011
CYP2c9-sub 0.136
CYP2d6-inh 0.003
CYP2d6-sub 0.672
CYP3a4-inh 0.012
CYP3a4-sub 0.391
CL 14.61
T12 0.503
hERG 0.032
Ames 0.046
ROA 0.033
SkinSen 0.412
Carcinogencity 0.662
EI 0.978
Respiratory 0.315
NR-Aromatase 0.066
Antiviral No
Prediction 0.951497