Phenothiazine

Introduction

CAS No. :	92-84-2	MDL No. :	MFCD00005015
Formula :	C12H9NS	Boiling Point :	-
Linear Structure Formula :	S(C6H4)2NH	InChI Key :	WJFKNYWRSNBZNX-UHFFFAOYSA-N
M.W :	199.27	Pubchem ID :	7108
Synonyms :	Thiodiphenylamine;ENT 38;NSC-2037 NSC2037;NSC 2037

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.04
TPSA :	37.33 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) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.00944 mg/ml ; 0.0000474 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00455 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.00168 mg/ml ; 0.00000843 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.7

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P272-P260-P270-P271-P264-P280-P302+P352-P391-P337+P313-P305+P351+P338-P308+P311-P362+P364-P333+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405	UN#:	3077
Hazard Statements:	H302-H315+H320-H370-H373-H317-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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