57009-12-8|Methyl 3-acetyl-4-hydroxybenzoate

Introduction

CAS No. :	57009-12-8	MDL No. :	MFCD06797942
Formula :	C10H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FPYAQSSSRQZXMS-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	12332833
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.94
TPSA :	63.6 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.22 mg/ml ; 0.00627 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.489 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.12 mg/ml ; 0.00578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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