tert-Butyl 4-(6-aminopyrimidin-4-yl)piperazine-1-carboxylate

Introduction

CAS No. :	436851-80-8	MDL No. :	MFCD11109805
Formula :	C13H21N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOZCBLMCQBMONN-UHFFFAOYSA-N
M.W :	279.34	Pubchem ID :	21934614
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.64
TPSA :	84.58 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	2.02 mg/ml ; 0.00723 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.29 mg/ml ; 0.00464 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	2.97 mg/ml ; 0.0106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.71

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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