N-Boc-4-(Fmoc-amino)piperidine-4-carboxylic acid

Introduction

CAS No. :	183673-66-7	MDL No. :	MFCD01318741
Formula :	C26H30N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BOFOACPQHWDRLH-UHFFFAOYSA-N
M.W :	466.53	Pubchem ID :	2734399
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	130.07
TPSA :	105.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	3.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00668 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.79
Solubility :	0.000764 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000528 mg/ml ; 0.00000113 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.18

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

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