4-(Fmoc-Amino)-4-piperidinecarboxylic acid hydrochloride

Introduction

CAS No. :	368866-09-5	MDL No. :	MFCD03840417
Formula :	C21H23ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDBFKLWITSYZJD-UHFFFAOYSA-N
M.W :	402.87	Pubchem ID :	24730315
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	111.2
TPSA :	87.66 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) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.457 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	1.21 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000566 mg/ml ; 0.00000141 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.68

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

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