Sodium 4-phenylbutanoate

Introduction

CAS No. :	1716-12-7	MDL No. :
Formula :	C10H11NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPZRWNZGLKXFOE-UHFFFAOYSA-M
M.W :	186.18	Pubchem ID :	5258
Synonyms :	4-PBA sodium;4-Phenylbutyric acid sodium;TriButyrate;NSC 657802;Benzenebutanoic Acid;NaPB;4-Phenylbutyric acid;Sodium Phenylbutyrate;4-PBA;Benzenebutyric acid sodium	Chemical Name :	Sodium 4-phenylbutanoate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.66
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.82
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	-0.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.471 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.232 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.197 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

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

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