(1H-Benzo[d]imidazol-5-yl)boronic acid

Introduction

CAS No. :	1228183-22-9	MDL No. :	MFCD10697876
Formula :	C7H7BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PJLWYAFHMUXYCI-UHFFFAOYSA-N
M.W :	161.95	Pubchem ID :	17981796
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.92
TPSA :	69.14 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 :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	-0.76
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	-0.58
Consensus Log Po/w :	-0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	4.27 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	6.33 mg/ml ; 0.0391 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	2.62 mg/ml ; 0.0162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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