20829-96-3 5-Chloro-1H-benzo[d][1,3]oxazine-2,4-dione

Introduction

CAS No. :	20829-96-3	MDL No. :	MFCD09032504
Formula :	C8H4ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIGOFAVNIBBNJV-UHFFFAOYSA-N
M.W :	197.58	Pubchem ID :	639058
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.11
TPSA :	63.07 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.419 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.51 mg/ml ; 0.00258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0339 mg/ml ; 0.000171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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