1-(10H-Phenothiazin-2-yl)ethanone

Introduction

CAS No. :	6631-94-3	MDL No. :	MFCD00005017
Formula :	C14H11NOS	Boiling Point :	-
Linear Structure Formula :	C6H3(COCH3)NHSC6H4	InChI Key :	JWGBOHJGWOPYCL-UHFFFAOYSA-N
M.W :	241.31	Pubchem ID :	81131
Synonyms :	2-Acetylphenothiazine;2-APT;Ethanone, 1-(10H-phenothiazin-2-yl)-;1-(10H-Phenothiazin-2-yl)ethanone;6631-94-3;NSC 169669;NSC 57951	Chemical Name :	1-(10H-Phenothiazin-2-yl)ethanone

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.24
TPSA :	54.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.015 mg/ml ; 0.0000623 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.67
Solubility :	0.00518 mg/ml ; 0.0000215 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.000934 mg/ml ; 0.00000387 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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