9-(2-Ethylhexyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

Introduction

CAS No. :	448955-87-1	MDL No. :	MFCD23703115
Formula :	C32H47B2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSIDPIRTFOJNFV-UHFFFAOYSA-N
M.W :	531.34	Pubchem ID :	68026140
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.62
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	167.31
TPSA :	41.85 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 :	Yes
Log Kp (skin permeation) :	-3.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.37
Log Po/w (WLOGP) :	6.61
Log Po/w (MLOGP) :	3.77
Log Po/w (SILICOS-IT) :	5.58
Consensus Log Po/w :	4.86

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-8.13
Solubility :	0.00000397 mg/ml ; 0.0000000075 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.12
Solubility :	0.000000407 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.96
Solubility :	0.0000000579 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.08

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

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