N-(4-(7-Chloro-2H-benzo[b][1,4]oxazin-3-yl)phenyl)acetamide

Introduction

CAS No. :	1798331-92-6	MDL No. :	MFCD31657441
Formula :	C16H13ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYCTUCLCTVWILY-UHFFFAOYSA-N
M.W :	300.74	Pubchem ID :	118129505
Synonyms :		Chemical Name :	N-(4-(7-Chloro-2H-benzo[b][1,4]oxazin-3-yl)phenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.16
TPSA :	50.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0519 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0696 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.000176 mg/ml ; 0.000000586 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

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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