(Z)-2-Methylbut-2-enoic acid

Introduction

CAS No. :	565-63-9	MDL No. :	MFCD00002654
Formula :	C5H8O2	Boiling Point :	-
Linear Structure Formula :	CH3CHC(CH3)COOH	InChI Key :	UIERETOOQGIECD-ARJAWSKDSA-N
M.W :	100.12	Pubchem ID :	643915
Synonyms :	(Z)-2-Methylbut-2-enoic acid	Chemical Name :	(Z)-2-Methylbut-2-enoic acid

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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	9.6 mg/ml ; 0.0958 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	4.35 mg/ml ; 0.0435 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 :	1.42

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅲ
GHS Pictogram:

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