10H-Phenoxazine

Introduction

CAS No. :	135-67-1	MDL No. :	MFCD00005014
Formula :	C12H9NO	Boiling Point :	-
Linear Structure Formula :	C6H4(O)(NH)C6H4	InChI Key :	TZMSYXZUNZXBOL-UHFFFAOYSA-N
M.W :	183.21	Pubchem ID :	67278
Synonyms :	NSC 72990	Chemical Name :	10H-Phenoxazine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.99
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0169 mg/ml ; 0.0000921 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.99
Solubility :	0.0186 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00366 mg/ml ; 0.00002 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.62

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

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