Pyren-1-ylboronic acid

Introduction

CAS No. :	164461-18-1	MDL No. :	MFCD04974062
Formula :	C16H11BO2	Boiling Point :	-
Linear Structure Formula :	(HO)2BC16H9	InChI Key :	MWEKPLLMFXIZOC-UHFFFAOYSA-N
M.W :	246.07	Pubchem ID :	5084102
Synonyms :		Chemical Name :	Pyren-1-ylboronic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.97
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) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.00968 mg/ml ; 0.0000394 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.00797 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.48
Solubility :	0.000815 mg/ml ; 0.00000331 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.05

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

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