5H-Benzo[d]benzo[4,5]imidazo[1,2-a]imidazole

Introduction

CAS No. :	28890-99-5	MDL No. :	MFCD24551866
Formula :	C13H9N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KLACMEYLRXQSMN-UHFFFAOYSA-N
M.W :	207.23	Pubchem ID :	13082745
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.55
TPSA :	33.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0111 mg/ml ; 0.0000535 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.21
Solubility :	0.0128 mg/ml ; 0.0000616 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00461 mg/ml ; 0.0000222 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.63

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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