tert-Butyl 5-hydroxy-3-iodo-1H-indazole-1-carboxylate

Introduction

CAS No. :	1426425-59-3	MDL No. :	MFCD27923516
Formula :	C12H13IN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ABDAQWJVBPFRFB-UHFFFAOYSA-N
M.W :	360.15	Pubchem ID :	71280823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	76.68
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0206 mg/ml ; 0.0000573 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.19
Solubility :	0.0231 mg/ml ; 0.0000643 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.175 mg/ml ; 0.000485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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