Methyl 6-((N-(3-bromobenzyl)sulfamoyl)amino)-6-oxohexanoate

Introduction

CAS No. :	2044706-64-9	MDL No. :	MFCD30536248
Formula :	C14H19BrN2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AAKWKKLWPGBBHD-UHFFFAOYSA-N
M.W :	407.28	Pubchem ID :	123134790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.81
TPSA :	109.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.68 mg/ml ; 0.00167 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.156 mg/ml ; 0.000383 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.00233 mg/ml ; 0.00000571 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.68

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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