3-(Dimethylamino)-1,2-propanediol

Introduction

CAS No. :	623-57-4	MDL No. :	MFCD00004714
Formula :	C5H13NO2	Boiling Point :	No data available
Linear Structure Formula :	(CH3)2NCH2CH(OH)CH2OH	InChI Key :	QCMHUGYTOGXZIW-UHFFFAOYSA-N
M.W :	119.16	Pubchem ID :	79078
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.37
TPSA :	43.7 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) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	-1.04
Log Po/w (WLOGP) :	-1.1
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	-0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.27
Solubility :	224.0 mg/ml ; 1.88 mol/l
Class :	Highly soluble
Log S (Ali) :	0.61
Solubility :	486.0 mg/ml ; 4.08 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.35
Solubility :	267.0 mg/ml ; 2.24 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3267
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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