tert-Butoxy bis(dimethylamino)methane

Introduction

CAS No. :	5815-08-7	MDL No. :	MFCD00042858
Formula :	C9H22N2O	Boiling Point :	-
Linear Structure Formula :	C4H9OCH(N(CH3)2)2	InChI Key :	HXRAMSFGUAOAJR-UHFFFAOYSA-N
M.W :	174.28	Pubchem ID :	79885
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.29
TPSA :	15.71 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) :	2.6
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.04 mg/ml ; 0.0289 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	8.08 mg/ml ; 0.0464 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	13.9 mg/ml ; 0.08 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2733
Hazard Statements:	H302-H314-H226	Packing Group:	Ⅲ
GHS Pictogram:

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