Chemoinformaics analysis of Pyrrolidine, 1-propyl-


Molecular Weight 113.204 nRot 2
Heavy Atom Molecular Weight 98.084 nRig 5
Exact Molecular Weight 113.12 nRing 1
Solubility: LogS -0.533 nHRing 1
Solubility: LogP 1.717 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 1
No. of Carbon atom 7 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 22.7919
nHD 0 BPOL 16.7581
QED 0.524
Synth 1.572
Natural Product Likeliness -1.489
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.294
HIA 0.005
CACO-2 -4.396
MDCK 0.0000137
BBB 0.986
PPB 0.112779
VDSS 2.334
FU 0.833315
CYP1A2-inh 0.045
CYP1A2-sub 0.652
CYP2c19-inh 0.022
CYP2c19-sub 0.896
CYP2c9-inh 0.001
CYP2c9-sub 0.04
CYP2d6-inh 0.477
CYP2d6-sub 0.888
CYP3a4-inh 0.001
CYP3a4-sub 0.304
CL 12.331
T12 0.349
hERG 0.108
Ames 0.014
ROA 0.91
SkinSen 0.858
Carcinogencity 0.36
EI 0.981
Respiratory 0.979
NR-Aromatase 0.006
Antiviral No
Prediction 0.956764