9-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole

Introduction

CAS No. :	785051-54-9	MDL No. :	MFCD16294549
Formula :	C24H24BNO2	Boiling Point :	No data available
Linear Structure Formula :	(CH3)4C2O2BC6H4NC12H8	InChI Key :	AHDSYMVAUJZCOP-UHFFFAOYSA-N
M.W :	369.26	Pubchem ID :	11850073
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	117.26
TPSA :	23.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.98
Log Po/w (WLOGP) :	5.08
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.27
Solubility :	0.0002 mg/ml ; 0.000000541 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.25
Solubility :	0.000209 mg/ml ; 0.000000565 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.2
Solubility :	0.00000235 mg/ml ; 0.0000000064 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.22

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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