3-Iodo-7-azaindole-5-carboxylic acid

Introduction

CAS No. :	1060816-80-9	MDL No. :	MFCD10698484
Formula :	C8H5IN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNQBSSMJOSBURI-UHFFFAOYSA-N
M.W :	288.04	Pubchem ID :	72207487
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.77
TPSA :	65.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.281 mg/ml ; 0.000975 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.947 mg/ml ; 0.00329 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.17 mg/ml ; 0.00059 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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