9-Chloroacridine

Introduction

CAS No. :	1207-69-8	MDL No. :	MFCD00022266
Formula :	C13H8ClN	Boiling Point :	-
Linear Structure Formula :	(C6H4)2ClCN	InChI Key :	BPXINCHFOLVVSG-UHFFFAOYSA-N
M.W :	213.66	Pubchem ID :	71013
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.26
TPSA :	12.89 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 :	No
Log Kp (skin permeation) :	-4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.00837 mg/ml ; 0.0000392 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.02
Solubility :	0.0202 mg/ml ; 0.0000945 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.0
Solubility :	0.000214 mg/ml ; 0.000001 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.34

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

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