(4-(9H-Carbazol-9-yl)phenyl)boronic acid

Introduction

CAS No. :	419536-33-7	MDL No. :	MFCD13176534
Formula :	C18H14BNO2	Boiling Point :	-
Linear Structure Formula :	C12H8NC6H4B(OH)2	InChI Key :	JGAVTCVHDMOQTJ-UHFFFAOYSA-N
M.W :	287.12	Pubchem ID :	23120827
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.61
TPSA :	45.39 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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.00748 mg/ml ; 0.000026 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.55
Solubility :	0.00807 mg/ml ; 0.0000281 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.000836 mg/ml ; 0.00000291 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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