Chemoinformaics analysis of 1-(Cyclohex-1-en-1-yl)piperidine


Molecular Weight 165.28 nRot 1
Heavy Atom Molecular Weight 146.128 nRig 12
Exact Molecular Weight 165.152 nRing 2
Solubility: LogS -3.014 nHRing 1
Solubility: LogP 3.215 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 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 11 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 32.1391
nHD 0 BPOL 20.7709
QED 0.577
Synth 2.392
Natural Product Likeliness -0.407
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.284
Pgp-sub 0.013
HIA 0.006
CACO-2 -4.642
MDCK 0.0000138
BBB 0.936
PPB 0.843248
VDSS 1.082
FU 0.247615
CYP1A2-inh 0.696
CYP1A2-sub 0.928
CYP2c19-inh 0.454
CYP2c19-sub 0.406
CYP2c9-inh 0.15
CYP2c9-sub 0.633
CYP2d6-inh 0.185
CYP2d6-sub 0.863
CYP3a4-inh 0.153
CYP3a4-sub 0.197
CL 7.504
T12 0.554
hERG 0.062
Ames 0.008
ROA 0.065
SkinSen 0.96
Carcinogencity 0.528
EI 0.973
Respiratory 0.954
NR-Aromatase 0.099
Antiviral No
Prediction 0.771397