(1-(tert-Butoxycarbonyl)-5-(trifluoromethyl)-1H-indol-2-yl)boronic acid

Introduction

CAS No. :	2304634-92-0	MDL No. :	MFCD22690619
Formula :	C14H15BF3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCDHMTGOQPAIPQ-UHFFFAOYSA-N
M.W :	329.08	Pubchem ID :	91654995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.97
TPSA :	71.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0538 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (Ali) :	-4.26
Solubility :	0.018 mg/ml ; 0.0000546 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.256 mg/ml ; 0.000778 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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