406726-92-9 9-Octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

Introduction

CAS No. :	406726-92-9	MDL No. :	MFCD23703114
Formula :	C32H47B2NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	531.34	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.62
Num. rotatable bonds :	9
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 :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.66
Log Po/w (WLOGP) :	6.75
Log Po/w (MLOGP) :	3.77
Log Po/w (SILICOS-IT) :	5.75
Consensus Log Po/w :	4.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.24
Solubility :	0.00000304 mg/ml ; 0.0000000057 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.42
Solubility :	0.000000204 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.34
Solubility :	0.0000000245 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.69

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

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