4-Pentynoic acid

Introduction

CAS No. :	6089-09-4	MDL No. :	MFCD00004407
Formula :	C5H6O2	Boiling Point :	-
Linear Structure Formula :	CHCCH2CH2COOH	InChI Key :	MLBYLEUJXUBIJJ-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	22464
Synonyms :	Propargylacetic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.08
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	30.7 mg/ml ; 0.312 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	22.2 mg/ml ; 0.226 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	84.7 mg/ml ; 0.863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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