3-Hydroxydecanoic acid

Introduction

CAS No. :	14292-26-3	MDL No. :	MFCD00133275
Formula :	C10H20O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYSSBMZUBSBFJL-UHFFFAOYSA-N
M.W :	188.26	Pubchem ID :	26612
Synonyms :	3-hydroxy Decanoic Acid;(±)-3-hydroxy Decanoic Acid;Decanoic acid, 3-hydroxy-;β-hydroxy Decanoic Acid	Chemical Name :	3-Hydroxydecanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.12
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	2.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.61 mg/ml ; 0.00857 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.0795 mg/ml ; 0.000422 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.11 mg/ml ; 0.0112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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