1-Acetoxyethyl 2-(2-fluoro-[1,1'-biphenyl]-4-yl)propanoate

Introduction

CAS No. :	91503-79-6	MDL No. :	MFCD00900049
Formula :	C19H19FO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALIVXCSEERJYHU-UHFFFAOYSA-N
M.W :	330.35	Pubchem ID :	3395
Synonyms :		Chemical Name :	1-Acetoxyethyl 2-(2-fluoro-[1,1'-biphenyl]-4-yl)propanoate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.21
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	4.91
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	4.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00426 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000586 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.000519 mg/ml ; 0.00000157 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.68

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P310+P330-P308+P313-P405-P501	UN#:	2810
Hazard Statements:	H301-H361	Packing Group:	Ⅲ
GHS Pictogram:

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