1,7'-Dimethyl-2'-propyl-1H,1'H-2,5'-bibenzo[d]imidazole

Introduction

CAS No. :	152628-02-9	MDL No. :	MFCD03840857
Formula :	C19H20N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ILXRSCZVHSZGCS-UHFFFAOYSA-N
M.W :	304.39	Pubchem ID :	9796488
Synonyms :		Chemical Name :	1,7'-Dimethyl-2'-propyl-1H,1'H-2,5'-bibenzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.26
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.63
TPSA :	46.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	4.7
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00521 mg/ml ; 0.0000171 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00377 mg/ml ; 0.0000124 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.08
Solubility :	0.0000256 mg/ml ; 0.0000000841 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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