10-Hydroxydec-2-enoic acid

Introduction

CAS No. :	765-01-5	MDL No. :	MFCD00204506
Formula :	C10H18O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QHBZHVUGQROELI-SOFGYWHQSA-N
M.W :	186.25	Pubchem ID :	5312738
Synonyms :	10-HDA	Chemical Name :	10-Hydroxydec-2-enoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.64
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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.77 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-3.0
Solubility :	0.186 mg/ml ; 0.000998 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	4.65 mg/ml ; 0.0249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.41

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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