2-(4-(2-Hydroxy-2-methylpropyl)phenyl)propanoic acid

Introduction

CAS No. :	51146-55-5	MDL No. :	MFCD08275592
Formula :	C13H18O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJHKVYPPCJBOSG-UHFFFAOYSA-N
M.W :	222.28	Pubchem ID :	10443535
Synonyms :	(±)-2-hydroxy Ibuprofen	Chemical Name :	2-(4-(2-Hydroxy-2-methylpropyl)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.38
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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.62 mg/ml ; 0.00279 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.256 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.302 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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