2-Methoxyphenothiazine

Introduction

CAS No. :	1771-18-2	MDL No. :	MFCD00037838
Formula :	C13H11NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLYKFPHPBCTAKD-UHFFFAOYSA-N
M.W :	229.30	Pubchem ID :	74490
Synonyms :	2-Methoxy-10H-phenothiazine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.54
TPSA :	46.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	3.21
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) :	-4.35
Solubility :	0.0103 mg/ml ; 0.0000451 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.8
Solubility :	0.0036 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.21
Solubility :	0.00143 mg/ml ; 0.00000624 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.74

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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