Chemoinformaics analysis of (S)-2-(2-Propenyl)-piperidine


Molecular Weight 125.215 nRot 1
Heavy Atom Molecular Weight 110.095 nRig 6
Exact Molecular Weight 125.12 nRing 1
Solubility: LogS -2.513 nHRing 1
Solubility: LogP 2.809 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 1
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 0
No. of Carbon atom 8 No. of Saturated Rings 0
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 1 BPOL 15.6181
QED 0.509
Synth 2.951
Natural Product Likeliness 0.088
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.341
MDCK 0.0000205
BBB 0.991
PPB 0.837989
VDSS 1.646
FU 0.184328
CYP1A2-inh 0.46
CYP1A2-sub 0.852
CYP2c19-inh 0.047
CYP2c19-sub 0.85
CYP2c9-inh 0.034
CYP2c9-sub 0.349
CYP2d6-inh 0.276
CYP2d6-sub 0.85
CYP3a4-inh 0.025
CYP3a4-sub 0.316
CL 6.528
T12 0.423
hERG 0.025
Ames 0.086
ROA 0.64
SkinSen 0.181
Carcinogencity 0.819
EI 0.947
Respiratory 0.972
NR-Aromatase 0.006
Antiviral No
Prediction 0.954514