27328-68-3 2-(5-Chloro-1H-indazol-3-yl)acetic acid

Introduction

CAS No. :	27328-68-3	MDL No. :	MFCD09835467
Formula :	C9H7ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OIQMRQZOCUNAIN-UHFFFAOYSA-N
M.W :	210.62	Pubchem ID :	12470261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.65
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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.596 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.44 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.103 mg/ml ; 0.000488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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