2-Amino-6-chloro-N-(2,4-dimethylphenyl)benzenesulfonamide

Introduction

CAS No. :	1308061-19-9	MDL No. :	MFCD30749336
Formula :	C14H15ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUNWDVZFNLJBDV-UHFFFAOYSA-N
M.W :	310.80	Pubchem ID :	61891886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.9
TPSA :	80.57 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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.0147 mg/ml ; 0.0000473 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.00276 mg/ml ; 0.00000888 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.000385 mg/ml ; 0.00000124 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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