Ethyl 3,4-dihydroxybenzoate

Introduction

CAS No. :	3943-89-3	MDL No. :	MFCD00002199
Formula :	C9H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBPUBCVJHFXPOC-UHFFFAOYSA-N
M.W :	182.17	Pubchem ID :	77547
Synonyms :	Ethyl protocatechuate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.57
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.973 mg/ml ; 0.00534 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.25 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.41 mg/ml ; 0.0187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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