2-(Trifluoromethyl)-10H-phenothiazine

Introduction

CAS No. :	92-30-8	MDL No. :	MFCD00005018
Formula :	C13H8F3NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKGYJVASTMCSHZ-UHFFFAOYSA-N
M.W :	267.27	Pubchem ID :	7082
Synonyms :		Chemical Name :	2-(Trifluoromethyl)-10H-phenothiazine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.05
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) :	-4.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	5.03
Log Po/w (WLOGP) :	5.69
Log Po/w (MLOGP) :	4.42
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	4.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00216 mg/ml ; 0.00000807 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.000745 mg/ml ; 0.00000279 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.96
Solubility :	0.000295 mg/ml ; 0.0000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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