3-(Methylamino)propane-1,2-diol

Introduction

CAS No. :	40137-22-2	MDL No. :	MFCD00082732
Formula :	C4H11NO2	Boiling Point :	-
Linear Structure Formula :	NHCH3C3H5O2H2	InChI Key :	WOMTYMDHLQTCHY-UHFFFAOYSA-N
M.W :	105.14	Pubchem ID :	2734122
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	26.47
TPSA :	52.49 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) :	-8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	-1.51
Log Po/w (WLOGP) :	-1.44
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	-0.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.66
Solubility :	478.0 mg/ml ; 4.54 mol/l
Class :	Highly soluble
Log S (Ali) :	0.91
Solubility :	861.0 mg/ml ; 8.19 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.04
Solubility :	116.0 mg/ml ; 1.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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

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