1-Benzyl-4-(Boc-amino)piperidine-4-carboxylic acid

Introduction

CAS No. :	150435-81-7	MDL No. :	MFCD07388991
Formula :	C18H26N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WZXFCLVBUXTWRS-UHFFFAOYSA-N
M.W :	334.41	Pubchem ID :	45789690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	95.31
TPSA :	78.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	6.49 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	15.6 mg/ml ; 0.0466 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0517 mg/ml ; 0.000155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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