4-Phenylbutanoic acid

Introduction

CAS No. :	1821-12-1	MDL No. :	MFCD00004403
Formula :	C10H12O2	Boiling Point :	-
Linear Structure Formula :	HOOCCH2CH2CH2C6H5	InChI Key :	OBKXEAXTFZPCHS-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	4775
Synonyms :	4-PBA;Benzenebutyric acid	Chemical Name :	4-Phenylbutanoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.6
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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.533 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.234 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.174 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine