Chemoinformaics analysis of (2S)-1-METHYL-2-PROPYLPIPERIDINE


Molecular Weight 141.258 nRot 2
Heavy Atom Molecular Weight 122.106 nRig 2
Exact Molecular Weight 141.152 nRing 1
Solubility: LogS -3.393 nHRing 1
Solubility: LogP 3.731 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 9 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 28.7991
nHD 0 BPOL 20.7709
QED 0.36
Synth 2.161
Natural Product Likeliness 1.422
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.041
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.321
MDCK 0.0000191
BBB 0.333
PPB 0.923906
VDSS 1.016
FU 0.106004
CYP1A2-inh 0.975
CYP1A2-sub 0.857
CYP2c19-inh 0.875
CYP2c19-sub 0.643
CYP2c9-inh 0.704
CYP2c9-sub 0.646
CYP2d6-inh 0.559
CYP2d6-sub 0.124
CYP3a4-inh 0.408
CYP3a4-sub 0.203
CL 9.652
T12 0.645
hERG 0.069
Ames 0.006
ROA 0.018
SkinSen 0.926
Carcinogencity 0.103
EI 0.992
Respiratory 0.613
NR-Aromatase 0.051
Antiviral No
Prediction 0.947817