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

Introduction

CAS No. :	123040-79-9	MDL No. :	MFCD09031399
Formula :	C10H8ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTIKBJABRWRXFK-UHFFFAOYSA-N
M.W :	241.63	Pubchem ID :	14771562
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.13
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.18 mg/ml ; 0.00488 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.49 mg/ml ; 0.00616 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.22 mg/ml ; 0.00504 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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

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