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

Introduction

CAS No. :	913388-66-6	MDL No. :	MFCD11616305
Formula :	C18H25BN2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SCZOPXMWIHYWGN-UHFFFAOYSA-N
M.W :	376.21	Pubchem ID :	57355740
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	104.21
TPSA :	110.02 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0857 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (Ali) :	-4.75
Solubility :	0.00675 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.271 mg/ml ; 0.000721 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.43

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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