1-Chloro-10H-phenothiazine

Introduction

CAS No. :	1910-85-6	MDL No. :	MFCD18447826
Formula :	C12H8ClNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TUZVTRCMDIUEBE-UHFFFAOYSA-N
M.W :	233.72	Pubchem ID :	350922
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 :	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) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00655 mg/ml ; 0.000028 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.73
Solubility :	0.0043 mg/ml ; 0.0000184 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.69
Solubility :	0.000474 mg/ml ; 0.00000203 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.77

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

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