2-Amino-2-ethylpropane-1,3-diol

Introduction

CAS No. :	115-70-8	MDL No. :	MFCD00004680
Formula :	C5H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IOAOAKDONABGPZ-UHFFFAOYSA-N
M.W :	119.16	Pubchem ID :	8282
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 :	3.0
Molar Refractivity :	31.22
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) :	-7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	-1.3
Log Po/w (WLOGP) :	-0.92
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	-0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.44
Solubility :	327.0 mg/ml ; 2.74 mol/l
Class :	Highly soluble
Log S (Ali) :	0.4
Solubility :	301.0 mg/ml ; 2.52 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.03
Solubility :	127.0 mg/ml ; 1.07 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:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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