tert-Butyl 5-((tert-butyldimethylsilyl)oxy)-3-iodo-1H-indazole-1-carboxylate

Introduction

CAS No. :	1426425-58-2	MDL No. :	MFCD27938791
Formula :	C18H27IN2O3Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHJCUQDRHUGBER-UHFFFAOYSA-N
M.W :	474.41	Pubchem ID :	71279782
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.56
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	113.05
TPSA :	53.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.53
Log Po/w (XLOGP3) :	6.28
Log Po/w (WLOGP) :	5.81
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	4.73

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.61
Solubility :	0.000117 mg/ml ; 0.000000247 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.19
Solubility :	0.0000308 mg/ml ; 0.0000000648 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.61
Solubility :	0.00115 mg/ml ; 0.00000243 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.94

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

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