N1,N1,N2-Trimethylethane-1,2-diamine dihydrochloride

Introduction

CAS No. :	326888-32-8	MDL No. :	MFCD21604009
Formula :	C5H16Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JCPFKECTFKUEPV-UHFFFAOYSA-N
M.W :	175.10	Pubchem ID :	56965757
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.78
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.3 mg/ml ; 0.0246 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	8.29 mg/ml ; 0.0474 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	12.0 mg/ml ; 0.0685 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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