4,4'-(Triaz-1-ene-1,3-diyl)dibenzimidamide dihydrochloride

Introduction

CAS No. :	31384-83-5	MDL No. :	MFCD31728188
Formula :	C14H17Cl2N7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTFXIVUZEWTIAR-UHFFFAOYSA-N
M.W :	354.24	Pubchem ID :	147381
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	5.0
Molar Refractivity :	97.3
TPSA :	136.49 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	2.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.0166 mg/ml ; 0.0000469 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.1
Solubility :	0.000281 mg/ml ; 0.000000792 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.0105 mg/ml ; 0.0000296 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.94

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P501-P261-P270-P240-P210-P241-P271-P264-P280-P370+P378-P362+P364-P301+P312+P330-P302+P352+P312-P304+P340+P312	UN#:	1325
Hazard Statements:	H302+H312+H332-H228	Packing Group:	Ⅱ
GHS Pictogram:

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