But-3-ynoic acid

Introduction

CAS No. :	2345-51-9	MDL No. :	MFCD02258494
Formula :	C4H4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKAHGSQLSTUDAV-UHFFFAOYSA-N
M.W :	84.07	Pubchem ID :	137547
Synonyms :		Chemical Name :	But-3-ynoic acid

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	21.28
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.3
Solubility :	42.6 mg/ml ; 0.507 mol/l
Class :	Very soluble
Log S (Ali) :	-0.33
Solubility :	38.9 mg/ml ; 0.463 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.37
Solubility :	197.0 mg/ml ; 2.34 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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