1477-49-2 3-Indoleglyoxylic Acid

Introduction

CAS No. :	1477-49-2	MDL No. :	MFCD00005625
Formula :	C10H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWLVFWDCSFTDOD-UHFFFAOYSA-N
M.W :	189.17	Pubchem ID :	73863
Synonyms :		Chemical Name :	3-Indoleglyoxylic Acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.27
TPSA :	70.16 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.552 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.205 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.466 mg/ml ; 0.00247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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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