6-Chloro-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid

Introduction

CAS No. :	134372-47-7	MDL No. :	MFCD22384391
Formula :	C9H8ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDIXXNVIEWPZCD-UHFFFAOYSA-N
M.W :	213.62	Pubchem ID :	10608651
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.03
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.594 mg/ml ; 0.00278 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.468 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.391 mg/ml ; 0.00183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine