(2R,3r,4S)-Pentane-1,2,3,4,5-pentaol

Introduction

CAS No. :	87-99-0	MDL No. :	MFCD00064292
Formula :	C5H12O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEBKCHPVOIAQTA-NGQZWQHPSA-N
M.W :	152.15	Pubchem ID :	6912
Synonyms :	Xylite;Adonitol;Adonite;D-Xylitol;Ribitol	Chemical Name :	(2R,3r,4S)-Pentane-1,2,3,4,5-pentaol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	5.0
Molar Refractivity :	31.96
TPSA :	101.15 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.34
Log Po/w (XLOGP3) :	-2.48
Log Po/w (WLOGP) :	-2.95
Log Po/w (MLOGP) :	-2.33
Log Po/w (SILICOS-IT) :	-1.59
Consensus Log Po/w :	-1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.04
Solubility :	1680.0 mg/ml ; 11.0 mol/l
Class :	Highly soluble
Log S (Ali) :	0.9
Solubility :	1200.0 mg/ml ; 7.91 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.06
Solubility :	17300.0 mg/ml ; 114.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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