N,n,n',n'-tetramethyl-1,10-decanediamine

Introduction

CAS No. :	1938-62-1	MDL No. :	MFCD10686653
Formula :	C14H32N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHRMYWSNDPZDBA-UHFFFAOYSA-N
M.W :	228.42	Pubchem ID :	546936
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.2
TPSA :	6.48 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) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.04
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.235 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0421 mg/ml ; 0.000184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0159 mg/ml ; 0.0000697 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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