N1,N1,N3,N3-Tetramethylpropane-1,3-diamine

Introduction

CAS No. :	110-95-2	MDL No. :	MFCD00008337
Formula :	C7H18N2	Boiling Point :	-
Linear Structure Formula :	(CH3)4N2(CH2)3	InChI Key :	DMQSHEKGGUOYJS-UHFFFAOYSA-N
M.W :	130.23	Pubchem ID :	8084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.55
TPSA :	6.48 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	20.7 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	55.3 mg/ml ; 0.424 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	6.85 mg/ml ; 0.0526 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2734
Hazard Statements:	H225-H302-H311-H314-H411	Packing Group:	Ⅱ
GHS Pictogram:

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