142-25-6|N1,N1,N2-Trimethylethane-1,2-diamine

Introduction

CAS No. :	142-25-6	MDL No. :	MFCD00014874
Formula :	C5H14N2	Boiling Point :	No data available
Linear Structure Formula :	NH(CH3)(CH2)2N(CH3)2	InChI Key :	HVOYZOQVDYHUPF-UHFFFAOYSA-N
M.W :	102.18	Pubchem ID :	67338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	31.85
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	-0.23
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.15
Solubility :	72.4 mg/ml ; 0.709 mol/l
Class :	Very soluble
Log S (Ali) :	0.34
Solubility :	221.0 mg/ml ; 2.17 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	7.0 mg/ml ; 0.0685 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338-P310-P403+P235-P405	UN#:	2733
Hazard Statements:	H314-H225	Packing Group:	Ⅱ
GHS Pictogram:

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