2-Bromo-10H-phenothiazine

Introduction

CAS No. :	66820-95-9	MDL No. :	MFCD27921901
Formula :	C12H8BrNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SXBVYXOFICMKHD-UHFFFAOYSA-N
M.W :	278.17	Pubchem ID :	13106350
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	70.74
TPSA :	37.33 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) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	4.84
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.21
Solubility :	0.00173 mg/ml ; 0.00000623 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.36
Solubility :	0.00122 mg/ml ; 0.00000439 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000335 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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