4498-67-3 Indazole-3-carboxylic acid

Introduction

CAS No. :	4498-67-3	MDL No. :	MFCD00211066
Formula :	C8H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHXVYTQDWMQVBI-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	78250
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	43.05
TPSA :	65.98 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	0.971 mg/ml ; 0.00599 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.646 mg/ml ; 0.00398 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.863 mg/ml ; 0.00532 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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