N1-(2-Methoxyethyl)-N1-methylbenzene-1,3-diamine

Introduction

CAS No. :	1093106-70-7	MDL No. :	N/A
Formula :	C10H16N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NOHLUGWQIWAZBL-UHFFFAOYSA-N
M.W :	180.25	Pubchem ID :	61297694
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.75
TPSA :	38.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.83 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	4.27 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.361 mg/ml ; 0.002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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