tert-Butyl 6-hydroxy-1H-indazole-1-carboxylate

Introduction

CAS No. :	1337880-58-6	MDL No. :	MFCD22380235
Formula :	C12H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNWXIYUDXJLBTJ-UHFFFAOYSA-N
M.W :	234.25	Pubchem ID :	135742456
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.96
TPSA :	64.35 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	2.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.206 mg/ml ; 0.000881 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0764 mg/ml ; 0.000326 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.897 mg/ml ; 0.00383 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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