Chemoinformaics analysis of 2-(2-Propenyl)-Delta-Piperideine


Molecular Weight 123.199 nRot 2
Heavy Atom Molecular Weight 110.095 nRig 7
Exact Molecular Weight 123.105 nRing 1
Solubility: LogS -1.803 nHRing 1
Solubility: LogP 2.132 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 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 13 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 23.1283
nHD 0 BPOL 14.1817
QED 0.499
Synth 3.286
Natural Product Likeliness 0.929
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0
HIA 0.004
CACO-2 -4.413
MDCK 0.0000246
BBB 0.997
PPB 0.855838
VDSS 1.216
FU 0.127416
CYP1A2-inh 0.361
CYP1A2-sub 0.635
CYP2c19-inh 0.062
CYP2c19-sub 0.507
CYP2c9-inh 0.017
CYP2c9-sub 0.343
CYP2d6-inh 0.197
CYP2d6-sub 0.903
CYP3a4-inh 0.063
CYP3a4-sub 0.289
CL 8.368
T12 0.641
hERG 0.016
Ames 0.016
ROA 0.46
SkinSen 0.822
Carcinogencity 0.831
EI 0.983
Respiratory 0.958
NR-Aromatase 0.014
Antiviral No
Prediction 0.954834