Phenothiazine-10-carbonyl chloride

Introduction

CAS No. :	18956-87-1	MDL No. :	MFCD00044216
Formula :	C13H8ClNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJRIZSDRKPPHTK-UHFFFAOYSA-N
M.W :	261.73	Pubchem ID :	87864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.33
TPSA :	45.61 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 :	No
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.00886 mg/ml ; 0.0000338 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00508 mg/ml ; 0.0000194 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00313 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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