5,6-Dihydroxy-1-methyl-1H-indole-2-carboxylic acid

Introduction

CAS No. :	126434-73-9	MDL No. :
Formula :	C10H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKKBPYKGIFSFTQ-UHFFFAOYSA-N
M.W :	207.18	Pubchem ID :	15774807
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.21
TPSA :	82.69 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.0 mg/ml ; 0.00484 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.49 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	17.4 mg/ml ; 0.0839 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 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:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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