(4-Cyano-3-methoxyphenyl)boronic acid

Introduction

CAS No. :	677777-45-6	MDL No. :	MFCD10696655
Formula :	C8H8BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWZHJSBHFAFASK-UHFFFAOYSA-N
M.W :	176.97	Pubchem ID :	45091236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.47
TPSA :	73.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	-0.75
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	-0.76
Consensus Log Po/w :	-0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	5.94 mg/ml ; 0.0335 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	4.11 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	5.6 mg/ml ; 0.0316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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