N-[4-(7-Methoxyquinolin-4-yl)benzyl]sulfamide

Introduction

CAS No. :	2289728-58-9	MDL No. :	MFCD32263042
Formula :	C17H17N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEJMNZDIQDULLP-UHFFFAOYSA-N
M.W :	343.40	Pubchem ID :	137524159
Synonyms :	N-[4-(7-Methoxyquinolin-4-yl)benzyl]sulfamide;UUN28589;MV 658	Chemical Name :	N-[4-(7-Methoxyquinolin-4-yl)benzyl]sulfamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.11
TPSA :	102.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.135 mg/ml ; 0.000394 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.0539 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.33
Solubility :	0.00016 mg/ml ; 0.000000465 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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