6-Chloro-1,2-dihydro-2-oxospiro[4H-3,1-benzoxazin-4,4'-piperidine]

Introduction

CAS No. :	92926-63-1	MDL No. :	MFCD10566065
Formula :	C12H13ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVMBDVRYWIKNEA-UHFFFAOYSA-N
M.W :	252.70	Pubchem ID :	13116154
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.93
TPSA :	50.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.518 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.3 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0101 mg/ml ; 0.0000399 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.0

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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