908-54-3 4,4'-(Triaz-1-ene-1,3-diyl)dibenzimidamide bis(2-acetamidoacetate)

Introduction

CAS No. :	908-54-3	MDL No. :	MFCD00058386
Formula :	C22H29N9O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKQSSSVVBOUMNZ-UHFFFAOYSA-N
M.W :	515.52	Pubchem ID :	5284544
Synonyms :	Diminazene diaceturate;Diminazene (aceturate)	Chemical Name :	4,4'-(Triaz-1-ene-1,3-diyl)dibenzimidamide bis(2-acetamidoacetate)

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	11
Num. H-bond acceptors :	10.0
Num. H-bond donors :	9.0
Molar Refractivity :	135.6
TPSA :	269.29 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.0

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	1.07 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (Ali) :	-5.42
Solubility :	0.00194 mg/ml ; 0.00000377 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.0153 mg/ml ; 0.0000296 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.7

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

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