5-Hexynoic acid

Introduction

CAS No. :	53293-00-8	MDL No. :	MFCD00066346
Formula :	C6H8O2	Boiling Point :	-
Linear Structure Formula :	HCCCH2CH2CH2COOH	InChI Key :	VPFMEXRVUOPYRG-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	143036
Synonyms :

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 :	30.89
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.75
Solubility :	19.8 mg/ml ; 0.177 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	10.7 mg/ml ; 0.0956 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	36.2 mg/ml ; 0.323 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P330+P331-P280-P305+P351+P338-P310-P302+P352-P301+P312-P304+P340	UN#:	3265
Hazard Statements:	H302-H312-H332-H314	Packing Group:	Ⅲ
GHS Pictogram:

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