1'-Boc-1,2-dihydro-2-oxo-spiro[4H-3,1-benzoxazine-4,4'-piperidine]

Introduction

CAS No. :	84060-08-2	MDL No. :	MFCD10566068
Formula :	C17H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJSGYDPAFSJFQE-UHFFFAOYSA-N
M.W :	318.37	Pubchem ID :	13050638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.76
TPSA :	67.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.173 mg/ml ; 0.000544 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.135 mg/ml ; 0.000423 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0363 mg/ml ; 0.000114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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