1,4-Ditosyl-1,4-diazepane

Introduction

CAS No. :	5769-35-7	MDL No. :	MFCD01871709
Formula :	C19H24N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORANQSHSAIBPEC-UHFFFAOYSA-N
M.W :	408.53	Pubchem ID :	373718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.37
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.82
TPSA :	91.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0268 mg/ml ; 0.0000656 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.35
Solubility :	0.0184 mg/ml ; 0.0000449 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.00125 mg/ml ; 0.00000306 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

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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