tert-Butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate

Introduction

CAS No. :	350684-49-0	MDL No. :	MFCD06659531
Formula :	C16H23N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCJKGZGOTDJFBX-UHFFFAOYSA-N
M.W :	305.37	Pubchem ID :	2763355
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.72
TPSA :	75.87 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	1.05 mg/ml ; 0.00345 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.849 mg/ml ; 0.00278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.676 mg/ml ; 0.00221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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