(4-(1-Phenyl-1H-benzo[d]imidazol-2-yl)phenyl)boronic acid

Introduction

CAS No. :	952514-79-3	MDL No. :	MFCD11045057
Formula :	C19H15BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PBSIVXAPTBHFFV-UHFFFAOYSA-N
M.W :	314.15	Pubchem ID :	53249779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.33
TPSA :	58.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.009 mg/ml ; 0.0000286 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.57
Solubility :	0.0084 mg/ml ; 0.0000267 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.99
Solubility :	0.000319 mg/ml ; 0.00000102 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine