5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine

Introduction

CAS No. :	953411-16-0	MDL No. :	MFCD16995867
Formula :	C13H18BN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVUMUNXPWHOTHY-UHFFFAOYSA-N
M.W :	259.11	Pubchem ID :	57356919
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.97
TPSA :	73.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.201 mg/ml ; 0.000775 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.113 mg/ml ; 0.000436 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0181 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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