N-(4-(Acridin-9-ylamino)-3-methoxyphenyl)methanesulfonamide

Introduction

CAS No. :	51264-14-3	MDL No. :	MFCD00242748
Formula :	C21H19N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCPGHVQEEXUHNC-UHFFFAOYSA-N
M.W :	393.46	Pubchem ID :	2179
Synonyms :	acridinyl anisidide;m-AMSA;Acridinylanisidide, AMSA, Amsacrine, Amsidine, Amsidyl, CI 880, CI880, CI-880, m-AMSA, meta-Amsacrine	Chemical Name :	N-(4-(Acridin-9-ylamino)-3-methoxyphenyl)methanesulfonamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.55
TPSA :	88.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	5.4
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.0039 mg/ml ; 0.0000099 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.58
Solubility :	0.00105 mg/ml ; 0.00000266 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.36
Solubility :	0.0000017 mg/ml ; 0.0000000043 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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