(R)-2-Aminobutane-1,4-diol

Introduction

CAS No. :	80572-06-1	MDL No. :	MFCD18205987
Formula :	C4H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PYBVXNWDSBYQSA-SCSAIBSYSA-N
M.W :	105.13	Pubchem ID :	58166072
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 :	26.37
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) :	-8.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-1.66
Log Po/w (WLOGP) :	-1.31
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	-0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.75
Solubility :	594.0 mg/ml ; 5.65 mol/l
Class :	Highly soluble
Log S (Ali) :	0.78
Solubility :	627.0 mg/ml ; 5.96 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.44
Solubility :	288.0 mg/ml ; 2.74 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	2735
Hazard Statements:	H314-H335	Packing Group:	Ⅲ
GHS Pictogram:

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