(S)-2-(3-Benzoylphenyl)propanoic acid

Introduction

CAS No. :	22161-81-5	MDL No. :	MFCD00673316
Formula :	C16H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKYWVDODHFEZIM-NSHDSACASA-N
M.W :	254.28	Pubchem ID :	667550
Synonyms :	(S)-Ketoprofen;Dexketoprofen;(S)-2-(3-benzoylphenyl)Propionic Acid;Actron	Chemical Name :	(S)-2-(3-Benzoylphenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.67
TPSA :	54.37 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.066 mg/ml ; 0.00026 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0298 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.00535 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335-H400	Packing Group:	Ⅲ
GHS Pictogram:

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