3-Methylbut-2-enoic acid

Introduction

CAS No. :	541-47-9	MDL No. :	MFCD00004366
Formula :	C5H8O2	Boiling Point :	-
Linear Structure Formula :	(CH3)2CCHCO2H	InChI Key :	YYPNJNDODFVZLE-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	10931
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.45
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	6.68 mg/ml ; 0.0667 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	2.39 mg/ml ; 0.0239 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	91.5 mg/ml ; 0.914 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P312-P332+P313-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H302+H312-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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