4-(((Benzyloxy)carbonyl)amino)-1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid

Introduction

CAS No. :	288154-16-5	MDL No. :	MFCD02683056
Formula :	C19H26N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHSWVSORYDACRV-UHFFFAOYSA-N
M.W :	378.42	Pubchem ID :	2756640
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.79
TPSA :	105.17 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.25 mg/ml ; 0.00066 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0297 mg/ml ; 0.0000785 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.129 mg/ml ; 0.00034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.97

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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