793681-93-3 9-Octyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

Introduction

CAS No. :	793681-93-3	MDL No. :	N/A
Formula :	C26H36BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALUCVCBSXNYMAM-UHFFFAOYSA-N
M.W :	405.38	Pubchem ID :	102310355
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.54
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	130.83
TPSA :	23.39 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.68
Log Po/w (WLOGP) :	6.45
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	5.67
Consensus Log Po/w :	4.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.98
Solubility :	0.000042 mg/ml ; 0.000000104 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.01
Solubility :	0.00000394 mg/ml ; 0.0000000097 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.87
Solubility :	0.000000547 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.88

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

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