Chemoinformaics analysis of 2-[p-chlorobenzyl]Piperidine


Molecular Weight 209.72 nRot 2
Heavy Atom Molecular Weight 193.592 nRig 12
Exact Molecular Weight 209.097 nRing 2
Solubility: LogS -2.377 nHRing 1
Solubility: LogP 3.336 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 33.9887
nHD 1 BPOL 17.1313
QED 0.79
Synth 2.355
Natural Product Likeliness -0.004
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.043
Pgp-sub 0.277
HIA 0.004
CACO-2 -4.456
MDCK 0.0000115
BBB 0.991
PPB 0.727872
VDSS 2.491
FU 0.338682
CYP1A2-inh 0.661
CYP1A2-sub 0.927
CYP2c19-inh 0.595
CYP2c19-sub 0.837
CYP2c9-inh 0.024
CYP2c9-sub 0.081
CYP2d6-inh 0.985
CYP2d6-sub 0.907
CYP3a4-inh 0.061
CYP3a4-sub 0.629
CL 7.836
T12 0.18
hERG 0.861
Ames 0.035
ROA 0.932
SkinSen 0.801
Carcinogencity 0.11
EI 0.054
Respiratory 0.938
NR-Aromatase 0.009
Antiviral No
Prediction 0.628905