N1,N1-Diethylbenzene-1,4-diamine sulfate

Introduction

CAS No. :	6283-63-2	MDL No. :	MFCD00012993
Formula :	C10H18N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYLDJQABCMPYEN-UHFFFAOYSA-N
M.W :	262.33	Pubchem ID :	80166
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	68.89
TPSA :	112.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	2.32 mg/ml ; 0.00886 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.446 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.295 mg/ml ; 0.00112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.59

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

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