1-((5-Iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane hydrochloride

Introduction

CAS No. :	110448-33-4	MDL No. :	MFCD00065524
Formula :	C15H18ClIN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDDALCDYHZIZMH-UHFFFAOYSA-N
M.W :	452.74	Pubchem ID :	9803932
Synonyms :	ML-7 (hydrochloride);ML-7 hydrochloride;ML-7	Chemical Name :	1-((5-Iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.37
TPSA :	57.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.04
Solubility :	0.00415 mg/ml ; 0.00000917 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.0195 mg/ml ; 0.0000431 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.00106 mg/ml ; 0.00000233 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

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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