Methyl 3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxylate

Introduction

CAS No. :	142166-01-6	MDL No. :	MFCD11848180
Formula :	C10H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QHAIQLAFSPRIGM-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	18961793
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.34
TPSA :	47.56 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.31 mg/ml ; 0.00679 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	1.51 mg/ml ; 0.00783 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.292 mg/ml ; 0.00151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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