(1R,2R)-1,2-Di(4-methoxyphenyl)-1,2-diaminoethane

Introduction

CAS No. :	58520-03-9	MDL No. :	MFCD08460192
Formula :	C16H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	272.34	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.1
TPSA :	70.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.888 mg/ml ; 0.00326 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	1.03 mg/ml ; 0.00378 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00769 mg/ml ; 0.0000282 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

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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