2-(4-Isobutylphenyl)propanoic acid

Introduction

CAS No. :	15687-27-1	MDL No. :	MFCD00010393
Formula :	C13H18O2	Boiling Point :	-
Linear Structure Formula :	HO2CCH(CH3)C6H4CH2CH(CH3)2	InChI Key :	HEFNNWSXXWATRW-UHFFFAOYSA-N
M.W :	206.28	Pubchem ID :	3672
Synonyms :	DL-Ibuprofen;NSC 256857;Ibuprofen, Advil, Motrin, Nurofen, Brufen;U-18753;(±)-Ibuprofen	Chemical Name :	2-(4-Isobutylphenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.18
TPSA :	37.3 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) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.0909 mg/ml ; 0.000441 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0223 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0749 mg/ml ; 0.000363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P539-P270-P271-P280-P301+P312+P330-P304+P340+P312-P305+P351+P338-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H319-H335	Packing Group:	N/A
GHS Pictogram:

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