29914-81-6 1,3-Bis(1H-benzo[d]imidazol-2-yl)benzene

Introduction

CAS No. :	29914-81-6	MDL No. :	MFCD00623252
Formula :	C20H14N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DNYDWFIQGPJANT-UHFFFAOYSA-N
M.W :	310.35	Pubchem ID :	280940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.62
TPSA :	57.36 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) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	5.03
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.19
Solubility :	0.00201 mg/ml ; 0.00000648 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.39
Solubility :	0.00125 mg/ml ; 0.00000403 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.44
Solubility :	0.00000112 mg/ml ; 0.0000000036 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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