9-Anthraceneboronic acid

Introduction

CAS No. :	100622-34-2	MDL No. :	MFCD03425925
Formula :	C14H11BO2	Boiling Point :	-
Linear Structure Formula :	C14H9B(OH)2	InChI Key :	VHHDLIWHHXBLBK-UHFFFAOYSA-N
M.W :	222.05	Pubchem ID :	15510213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.28
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0308 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0309 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00501 mg/ml ; 0.0000225 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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