(R)-2-Propyloctanoic acid

Introduction

CAS No. :	185517-21-9	MDL No. :	MFCD08458423
Formula :	C11H22O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCYMCMYLORLIJX-SNVBAGLBSA-N
M.W :	186.29	Pubchem ID :	208925
Synonyms :	ONO-2506;(R)-2-Propyloctanoic acid;Proglia;ONO-2506PO;MK-0724;Cereact;Arocyte	Chemical Name :	(R)-2-Propyloctanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.76
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) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.28 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-4.22
Solubility :	0.0113 mg/ml ; 0.0000609 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.229 mg/ml ; 0.00123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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