40707-01-5|5-Chloro-1-methyl-1H-benzo[d][1,3]oxazine-2,4-dione

Introduction

CAS No. :	40707-01-5	MDL No. :	MFCD00047630
Formula :	C9H6ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTNWNXWHFWYONH-UHFFFAOYSA-N
M.W :	211.60	Pubchem ID :	586755
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.02
TPSA :	52.21 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.311 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.601 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0987 mg/ml ; 0.000467 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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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