4-Amino-1-benzylpiperidine-4-carboxylic acid

Introduction

CAS No. :	39143-25-4	MDL No. :	MFCD00794952
Formula :	C13H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UAPJXCZSNCQLMR-UHFFFAOYSA-N
M.W :	234.29	Pubchem ID :	1480362
Synonyms :		Chemical Name :	4-Amino-1-benzylpiperidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.46
TPSA :	66.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	-1.52
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	93.7 mg/ml ; 0.4 mol/l
Class :	Very soluble
Log S (Ali) :	0.63
Solubility :	996.0 mg/ml ; 4.25 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.68 mg/ml ; 0.0029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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