Chemoinformaics analysis of 2,2-Diethyl-N-ethylpyrrolidine


Molecular Weight 155.285 nRot 3
Heavy Atom Molecular Weight 134.117 nRig 5
Exact Molecular Weight 155.167 nRing 1
Solubility: LogS -2.356 nHRing 1
Solubility: LogP 3.151 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 31.8027
nHD 0 BPOL 22.7773
QED 0.605
Synth 3.065
Natural Product Likeliness 0.188
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.148
HIA 0.003
CACO-2 -4.494
MDCK 0.0000111
BBB 0.98
PPB 0.422579
VDSS 2.082
FU 0.665855
CYP1A2-inh 0.055
CYP1A2-sub 0.921
CYP2c19-inh 0.047
CYP2c19-sub 0.954
CYP2c9-inh 0.005
CYP2c9-sub 0.244
CYP2d6-inh 0.796
CYP2d6-sub 0.895
CYP3a4-inh 0.011
CYP3a4-sub 0.368
CL 11.16
T12 0.308
hERG 0.042
Ames 0.026
ROA 0.889
SkinSen 0.622
Carcinogencity 0.935
EI 0.789
Respiratory 0.986
NR-Aromatase 0.005
Antiviral No
Prediction 0.898617