(3R,4S)-3,4,5-Trihydroxypentanal

Introduction

CAS No. :	18546-37-7	MDL No. :	MFCD00132941
Formula :	C5H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASJSAQIRZKANQN-UHNVWZDZSA-N
M.W :	134.13	Pubchem ID :	6994527
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	28.61
TPSA :	69.92 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) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	-1.0
Log Po/w (WLOGP) :	-1.55
Log Po/w (MLOGP) :	-1.49
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	-0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	142.0 mg/ml ; 1.06 mol/l
Class :	Highly soluble
Log S (Ali) :	0.02
Solubility :	140.0 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.31
Solubility :	2770.0 mg/ml ; 20.7 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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