tert-Butyl 3-iodo-7-methoxy-1H-indazole-1-carboxylate

Introduction

CAS No. :	639084-05-2	MDL No. :	N/A
Formula :	C13H15IN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFJZJGMJVPARQO-UHFFFAOYSA-N
M.W :	374.17	Pubchem ID :	23071190
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.14
TPSA :	53.35 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0132 mg/ml ; 0.0000354 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.3
Solubility :	0.0186 mg/ml ; 0.0000497 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0369 mg/ml ; 0.0000986 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

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

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