2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9a-dihydro-4aH-carbazole

Introduction

CAS No. :	871125-67-6	MDL No. :	MFCD30063232
Formula :	C18H22BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLSJGSFDSSYNPL-UHFFFAOYSA-N
M.W :	295.18	Pubchem ID :	46738013
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.49
TPSA :	30.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0292 mg/ml ; 0.0000989 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.81
Solubility :	0.0454 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00889 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.46

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P312-P308+P313-P330-P403-P501	UN#:	3077
Hazard Statements:	H302-H350-H411	Packing Group:	Ⅲ
GHS Pictogram:

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