3-((4-((2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)sulfonyl)-1,4-diazepan-1-yl)sulfonyl)aniline

Introduction

CAS No. :	1203494-49-8	MDL No. :	MFCD29472280
Formula :	C19H23N3O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMHIOMMKSMSRLY-UHFFFAOYSA-N
M.W :	453.53	Pubchem ID :	44543605
Synonyms :	ML-203;NCGC00185916	Chemical Name :	3-((4-((2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)sulfonyl)-1,4-diazepan-1-yl)sulfonyl)aniline

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.37
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.16
TPSA :	136.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	-0.24
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.196 mg/ml ; 0.000432 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.134 mg/ml ; 0.000297 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0193 mg/ml ; 0.0000427 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine