1-(Dimethylamino)-2-methylpropan-2-ol

Introduction

CAS No. :	14123-48-9	MDL No. :	MFCD11934288
Formula :	C6H15NO	Boiling Point :	No data available
Linear Structure Formula :	HOC(CH3)2CH2N(CH3)2	InChI Key :	XTYRIICDYQTTTC-UHFFFAOYSA-N
M.W :	117.19	Pubchem ID :	9793738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.05
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	32.2 mg/ml ; 0.275 mol/l
Class :	Very soluble
Log S (Ali) :	-0.25
Solubility :	65.7 mg/ml ; 0.56 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.59
Solubility :	30.1 mg/ml ; 0.256 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P342+P311-P305+P351+P338	UN#:
Hazard Statements:	H319-H315-H335	Packing Group:
GHS Pictogram:

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