Chemoinformaics analysis of 2-(2-Hydroxypropyl)-6-methylpiperidine


Molecular Weight 157.257 nRot 2
Heavy Atom Molecular Weight 138.105 nRig 6
Exact Molecular Weight 157.147 nRing 1
Solubility: LogS -0.432 nHRing 1
Solubility: LogP 0.867 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 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 9 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 29.6011
nHD 2 BPOL 19.6309
QED 0.633
Synth 3.778
Natural Product Likeliness 1.576
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.768
HIA 0.037
CACO-2 -4.669
MDCK 0.0000382
BBB 0.147
PPB 0.101396
VDSS 2.046
FU 0.875623
CYP1A2-inh 0.058
CYP1A2-sub 0.859
CYP2c19-inh 0.094
CYP2c19-sub 0.729
CYP2c9-inh 0.006
CYP2c9-sub 0.22
CYP2d6-inh 0.143
CYP2d6-sub 0.885
CYP3a4-inh 0.004
CYP3a4-sub 0.37
CL 8.837
T12 0.321
hERG 0.046
Ames 0.054
ROA 0.189
SkinSen 0.615
Carcinogencity 0.296
EI 0.054
Respiratory 0.94
NR-Aromatase 0.002
Antiviral No
Prediction 0.932817