6,8-Dihydro-5H-imidazo[2,1-c][1,4]oxazine-3-carbaldehyde

Introduction

CAS No. :	623564-43-2	MDL No. :	MFCD18823007
Formula :	C7H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHPNSFZQTFODCZ-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	21941411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.62
TPSA :	44.12 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) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	-0.8
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	42.9 mg/ml ; 0.282 mol/l
Class :	Very soluble
Log S (Ali) :	0.35
Solubility :	343.0 mg/ml ; 2.25 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	18.6 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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

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