tert-Butyl 4-(4-chloropyrimidin-2-yl)piperazine-1-carboxylate

Introduction

CAS No. :	479691-42-4	MDL No. :	MFCD09743711
Formula :	C13H19ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SPSXSTDJXLNVJF-UHFFFAOYSA-N
M.W :	298.77	Pubchem ID :	46738270
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 :	0.0
Molar Refractivity :	84.24
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.245 mg/ml ; 0.000819 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.213 mg/ml ; 0.000713 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.343 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.66

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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