Methyl 3-(2,4-Dihydroxyphenyl)propionate

Introduction

CAS No. :	17422-90-1	MDL No. :	MFCD19441070
Formula :	C10H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGDUPZONPGNRJL-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	12112140
Synonyms :		Chemical Name :	Methyl 3-(2,4-Dihydroxyphenyl)propionate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.16
TPSA :	66.76 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.31 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-2.3
Solubility :	0.978 mg/ml ; 0.00499 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.43 mg/ml ; 0.00729 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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