(E)-2-Methylpent-2-enoic acid

Introduction

CAS No. :	16957-70-3	MDL No. :	MFCD00002655
Formula :	C6H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJYWRQLLQAKNAD-SNAWJCMRSA-N
M.W :	114.14	Pubchem ID :	5365909
Synonyms :		Chemical Name :	(E)-2-Methylpent-2-enoic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.25
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	5.59 mg/ml ; 0.0489 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	1.78 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	39.0 mg/ml ; 0.342 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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