Methyl 3,5-dihydroxybenzoate

Introduction

CAS No. :	2150-44-9	MDL No. :	MFCD00002289
Formula :	C8H8O4	Boiling Point :	-
Linear Structure Formula :	C6H3(OH)2CO2HCH2	InChI Key :	RNVFYQUEEMZKLR-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	75076
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.77
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.51 mg/ml ; 0.00898 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.559 mg/ml ; 0.00332 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	8.1 mg/ml ; 0.0482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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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