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

Introduction

CAS No. :	4790-08-3	MDL No. :	MFCD02181103
Formula :	C9H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFTGOBNOJKXZJC-UHFFFAOYSA-N
M.W :	193.16	Pubchem ID :	119405
Synonyms :		Chemical Name :	5,6-Dihydroxy-1H-indole-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	49.3
TPSA :	93.55 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.21 mg/ml ; 0.00626 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.335 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	5.96 mg/ml ; 0.0308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

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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