Chemoinformaics analysis of 1-Methylhexahydro-1H-pyrrolizine


Molecular Weight 125.215 nRot 0
Heavy Atom Molecular Weight 110.095 nRig 4
Exact Molecular Weight 125.12 nRing 2
Solubility: LogS -3.558 nHRing 2
Solubility: LogP 3.965 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 2
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 15 No. of Saturated Hetero Cycles 2
No. of Carbon atom 8 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 24.4619
nHD 0 BPOL 16.7581
QED 0.223
Synth 4.282
Natural Product Likeliness 3.047
NR-PPAR-gamma 0.964
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.702
CACO-2 -4.232
MDCK 0.000023
BBB 0.018
PPB 1.00975
VDSS 1.529
FU 0.0132593
CYP1A2-inh 0.724
CYP1A2-sub 0.286
CYP2c19-inh 0.9
CYP2c19-sub 0.721
CYP2c9-inh 0.888
CYP2c9-sub 0.983
CYP2d6-inh 0.577
CYP2d6-sub 0.275
CYP3a4-inh 0.917
CYP3a4-sub 0.277
CL 4.678
T12 0.202
hERG 0.001
Ames 0.866
ROA 0.935
SkinSen 0.941
Carcinogencity 0.509
EI 0.912
Respiratory 0.954
NR-Aromatase 0.941
Antiviral No
Prediction 0.947497