trans-Hex-2-enoic acid

Introduction

CAS No. :	13419-69-7	MDL No. :	MFCD00002705
Formula :	C6H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NIONDZDPPYHYKY-SNAWJCMRSA-N
M.W :	114.14	Pubchem ID :	5282707
Synonyms :		Chemical Name :	trans-Hex-2-enoic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	5.08 mg/ml ; 0.0445 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.18 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	37.5 mg/ml ; 0.329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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:	Ⅱ
GHS Pictogram:

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