2-Hydroxy-2-(4-propoxyphenyl)acetic acid

Introduction

CAS No. :	79694-16-9	MDL No. :	MFCD07368282
Formula :	C11H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBHMYNPCDNGWBM-UHFFFAOYSA-N
M.W :	210.23	Pubchem ID :	10867545
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.25
TPSA :	66.76 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.8 mg/ml ; 0.00857 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.62 mg/ml ; 0.00295 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.36 mg/ml ; 0.00649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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