3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-indazole

Introduction

CAS No. :	1421252-90-5	MDL No. :	MFCD28130306
Formula :	C22H27BN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSMMFVZBZKAEIG-UHFFFAOYSA-N
M.W :	426.34	Pubchem ID :	71240658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.41
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.18
TPSA :	78.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.91
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.75
Solubility :	0.000761 mg/ml ; 0.00000178 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.3
Solubility :	0.000213 mg/ml ; 0.0000005 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.19
Solubility :	0.0000277 mg/ml ; 0.000000065 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.12

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine