9-([1,1'-Biphenyl]-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

Introduction

CAS No. :	1533406-38-0	MDL No. :	MFCD28130384
Formula :	C30H28BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQLXKJLKLNGTQF-UHFFFAOYSA-N
M.W :	445.36	Pubchem ID :	90336757
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	142.69
TPSA :	23.39 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.61
Log Po/w (WLOGP) :	6.75
Log Po/w (MLOGP) :	4.9
Log Po/w (SILICOS-IT) :	5.52
Consensus Log Po/w :	4.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.74
Solubility :	0.00000807 mg/ml ; 0.0000000181 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.94
Solubility :	0.00000512 mg/ml ; 0.0000000115 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.65
Solubility :	0.0000000101 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.65

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

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