5-Bromo-2-methoxy-N-(6-methoxy-3-methylbenzo[d]isoxazol-5-yl)benzenesulfonamide

Introduction

CAS No. :	1832671-96-1	MDL No. :	MFCD31813647
Formula :	C16H15BrN2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVGNGFGTOSOVPB-UHFFFAOYSA-N
M.W :	427.27	Pubchem ID :	134159768
Synonyms :		Chemical Name :	5-Bromo-2-methoxy-N-(6-methoxy-3-methylbenzo[d]isoxazol-5-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.77
TPSA :	99.04 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00942 mg/ml ; 0.000022 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.01
Solubility :	0.00414 mg/ml ; 0.00000968 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.8
Solubility :	0.0000676 mg/ml ; 0.000000158 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

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

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