4-Bromobutanoic acid

Introduction

CAS No. :	2623-87-2	MDL No. :	MFCD00002817
Formula :	C4H7BrO2	Boiling Point :	No data available
Linear Structure Formula :	CH2BrCH2CH2COOH	InChI Key :	GRHQDJDRGZFIPO-UHFFFAOYSA-N
M.W :	167.00	Pubchem ID :	75809
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.98
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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	10.8 mg/ml ; 0.0649 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	11.2 mg/ml ; 0.0668 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	8.12 mg/ml ; 0.0486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
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