6-Chloro-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

Introduction

CAS No. :	1260665-94-8	MDL No. :	MFCD18250300
Formula :	C7H7ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYIHEMKUIICNQA-UHFFFAOYSA-N
M.W :	170.60	Pubchem ID :	71743991
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.87
TPSA :	34.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.557 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.03 mg/ml ; 0.00604 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.179 mg/ml ; 0.00105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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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