10-Hydroxydecanoic acid

Introduction

CAS No. :	1679-53-4	MDL No. :	MFCD00010510
Formula :	C10H20O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJCJVMMDTBEITC-UHFFFAOYSA-N
M.W :	188.26	Pubchem ID :	74300
Synonyms :	NSC 15139;10-hydroxy Capric Acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	9
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.83 mg/ml ; 0.0097 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0758 mg/ml ; 0.000403 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.893 mg/ml ; 0.00474 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.7

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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