55314-57-3 Ethyl pent-2-ynoate

Introduction

CAS No. :	55314-57-3	MDL No. :	MFCD00015221
Formula :	C7H10O2	Boiling Point :	No data available
Linear Structure Formula :	CH3CH2CCCOOCH2CH3	InChI Key :	XDPRPKSTFBPPHU-UHFFFAOYSA-N
M.W :	126.15	Pubchem ID :	99169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.21
TPSA :	26.3 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	2.56 mg/ml ; 0.0203 mol/l
Class :	Very soluble
Log S (Ali) :	-2.09
Solubility :	1.04 mg/ml ; 0.00821 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	8.07 mg/ml ; 0.064 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P280-P305+P351+P338-P342+P311	UN#:	3272
Hazard Statements:	H225-H318-H334	Packing Group:	Ⅲ
GHS Pictogram:

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