3,7-Bis(4-methoxybenzyl)-3,7-dihydro-2H-diimidazo[4,5-d:4',5'-f][1,3]diazepin-2-one

Introduction

CAS No. :	1070773-09-9	MDL No. :	MFCD30489740
Formula :	C23H20N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COUMZXFUZDBRCZ-UHFFFAOYSA-N
M.W :	428.44	Pubchem ID :	46184988
Synonyms :		Chemical Name :	3,7-Bis(4-methoxybenzyl)-3,7-dihydro-2H-diimidazo[4,5-d:4',5'-f][1,3]diazepin-2-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.17
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.37
TPSA :	96.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0219 mg/ml ; 0.0000511 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.24
Solubility :	0.0244 mg/ml ; 0.0000571 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.35
Solubility :	0.0000192 mg/ml ; 0.0000000448 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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

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