Chemoinformaics analysis of 1-Pyrrolidineethanamine


Molecular Weight 114.192 nRot 2
Heavy Atom Molecular Weight 100.08 nRig 5
Exact Molecular Weight 114.116 nRing 1
Solubility: LogS 0.821 nHRing 1
Solubility: LogP -0.194 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 21.5551
nHD 1 BPOL 15.1849
QED 0.549
Synth 1.867
Natural Product Likeliness -1.139
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.022
Pgp-sub 0.008
HIA 0.029
CACO-2 -5.451
MDCK 0.0000171
BBB 0.504
PPB 0.0912132
VDSS 1.669
FU 0.878448
CYP1A2-inh 0.019
CYP1A2-sub 0.112
CYP2c19-inh 0.021
CYP2c19-sub 0.738
CYP2c9-inh 0
CYP2c9-sub 0.097
CYP2d6-inh 0.025
CYP2d6-sub 0.896
CYP3a4-inh 0.001
CYP3a4-sub 0.213
CL 7.87
T12 0.347
hERG 0.056
Ames 0.05
ROA 0.571
SkinSen 0.914
Carcinogencity 0.298
EI 0.293
Respiratory 0.95
NR-Aromatase 0.005
Antiviral No
Prediction 0.954714