3-Butenoic Acid

Introduction

CAS No. :	625-38-7	MDL No. :	MFCD00002782
Formula :	C4H6O2	Boiling Point :	-
Linear Structure Formula :	H2CCHCH2COOH	InChI Key :	PVEOYINWKBTPIZ-UHFFFAOYSA-N
M.W :	86.09	Pubchem ID :	32743
Synonyms :	Vinylacetic acid	Chemical Name :	3-Butenoic Acid

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.64
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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	22.9 mg/ml ; 0.266 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	11.2 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.0
Solubility :	86.3 mg/ml ; 1.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P210-P304+P340-P303+P361+P353-P305+P351+P338-P310-P363-P370+P378-P330-P331-P403+P233-P501	UN#:	3265
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

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