(2-Ethynylphenyl)boronic acid

Introduction

CAS No. :	905926-85-4	MDL No. :	MFCD10697431
Formula :	C8H7BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SRDKWIRBSWWARM-UHFFFAOYSA-N
M.W :	145.95	Pubchem ID :	55262501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.2
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	-0.57
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.56 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	4.5 mg/ml ; 0.0308 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	6.53 mg/ml ; 0.0448 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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