864770-82-1 tert-Butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carbox

Introduction

CAS No. :	864770-82-1	MDL No. :	MFCD13195073
Formula :	C19H27BN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FQAORYQTZLGOBK-UHFFFAOYSA-N
M.W :	358.24	Pubchem ID :	57415707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.58
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.38
TPSA :	62.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00686 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.00199 mg/ml ; 0.00000556 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00425 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.53

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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