2-Hydroxy-3,4-dimethoxybenzoic acid

Introduction

CAS No. :	5653-46-3	MDL No. :	MFCD00016498
Formula :	C9H10O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CJFQIVAOBBTJCI-UHFFFAOYSA-N
M.W :	198.17	Pubchem ID :	79737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.41
TPSA :	75.99 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.805 mg/ml ; 0.00406 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.147 mg/ml ; 0.000743 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	6.93 mg/ml ; 0.035 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine