tert-Butyl 6-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxyla

Introduction

CAS No. :	1333222-21-1	MDL No. :	MFCD17677331
Formula :	C19H26BFN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDPGUOHOTNZQAM-UHFFFAOYSA-N
M.W :	376.23	Pubchem ID :	71304732
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.58
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.33
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 :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00492 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.36
Solubility :	0.00165 mg/ml ; 0.00000438 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.00242 mg/ml ; 0.00000643 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.66

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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