2-Aminopropane-1,3-diol

Introduction

CAS No. :	534-03-2	MDL No. :	MFCD00051487
Formula :	C3H9NO2	Boiling Point :	-
Linear Structure Formula :	H2NCH(CH2OH)2	InChI Key :	KJJPLEZQSCZCKE-UHFFFAOYSA-N
M.W :	91.11	Pubchem ID :	68294
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	21.57
TPSA :	66.48 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) :	-8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	-2.02
Log Po/w (WLOGP) :	-1.7
Log Po/w (MLOGP) :	-1.51
Log Po/w (SILICOS-IT) :	-1.2
Consensus Log Po/w :	-1.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.0
Solubility :	911.0 mg/ml ; 9.99 mol/l
Class :	Highly soluble
Log S (Ali) :	1.15
Solubility :	1280.0 mg/ml ; 14.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.87
Solubility :	669.0 mg/ml ; 7.35 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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