3,4-Dihydro-2H-pyrido[3,2-b]-1,4-oxazine

Introduction

CAS No. :	20348-23-6	MDL No. :	MFCD09025907
Formula :	C7H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQVXDMFULJVZLA-UHFFFAOYSA-N
M.W :	136.15	Pubchem ID :	13196538
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	40.86
TPSA :	34.15 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	2.71 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	8.34 mg/ml ; 0.0613 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.627 mg/ml ; 0.0046 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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