tert-Butyl 6-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

Introduction

CAS No. :	1218790-23-8	MDL No. :	MFCD15143605
Formula :	C20H25BN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDIXOIZBVRXBQH-UHFFFAOYSA-N
M.W :	368.23	Pubchem ID :	53217198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.33
TPSA :	73.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.00897 mg/ml ; 0.0000244 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.0022 mg/ml ; 0.00000597 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.99
Solubility :	0.00377 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.61

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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