tert-Butyl 4-(3-formyl-4-hydroxyphenyl)piperazine-1-carboxylate

Introduction

CAS No. :	343306-50-3	MDL No. :	MFCD09909715
Formula :	C16H22N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HURFXWYAABUPFZ-UHFFFAOYSA-N
M.W :	306.36	Pubchem ID :	23508726
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.05
TPSA :	70.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.244 mg/ml ; 0.000798 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.103 mg/ml ; 0.000337 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	1.11 mg/ml ; 0.00364 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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