13754-38-6|1-Benzoylpiperazine

Introduction

CAS No. :	13754-38-6	MDL No. :	MFCD00810192
Formula :	C11H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUNXBQRNMNVUMV-UHFFFAOYSA-N
M.W :	190.24	Pubchem ID :	762654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.47
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	-0.12
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	0.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	14.1 mg/ml ; 0.0743 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	149.0 mg/ml ; 0.784 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.272 mg/ml ; 0.00143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

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

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