Chemoinformaics analysis of 2-Cyclohexylpiperidine


Molecular Weight 167.296 nRot 1
Heavy Atom Molecular Weight 146.128 nRig 12
Exact Molecular Weight 167.167 nRing 2
Solubility: LogS -2.159 nHRing 1
Solubility: LogP 3.014 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 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 1
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 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 33.4727
nHD 1 BPOL 21.6373
QED 0.633
Synth 2.614
Natural Product Likeliness 0.782
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.026
HIA 0.008
CACO-2 -4.628
MDCK 0.0000122
BBB 0.793
PPB 0.526008
VDSS 1.02
FU 0.509527
CYP1A2-inh 0.171
CYP1A2-sub 0.76
CYP2c19-inh 0.105
CYP2c19-sub 0.813
CYP2c9-inh 0.012
CYP2c9-sub 0.073
CYP2d6-inh 0.957
CYP2d6-sub 0.905
CYP3a4-inh 0.049
CYP3a4-sub 0.319
CL 5.964
T12 0.163
hERG 0.102
Ames 0.024
ROA 0.905
SkinSen 0.92
Carcinogencity 0.086
EI 0.398
Respiratory 0.963
NR-Aromatase 0.01
Antiviral No
Prediction 0.677833