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

Introduction

CAS No. :	618442-57-2	MDL No. :	MFCD28015750
Formula :	C30H35B2NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BMKVLWGCSCKZTD-UHFFFAOYSA-N
M.W :	495.23	Pubchem ID :	12177223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	153.73
TPSA :	41.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.97
Log Po/w (WLOGP) :	5.38
Log Po/w (MLOGP) :	3.43
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	3.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.48
Solubility :	0.0000163 mg/ml ; 0.0000000328 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.66
Solubility :	0.0000108 mg/ml ; 0.0000000217 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.68
Solubility :	0.000000105 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.06

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

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