2331268-15-4 4,4'-(Triaz-1-ene-1,3-diyl)dibenzimidamide hydrochloride

Introduction

CAS No. :	2331268-15-4	MDL No. :	MFCD30719646
Formula :	C14H16ClN7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GICUKDNQFYVFHC-UHFFFAOYSA-N
M.W :	317.78	Pubchem ID :	54607780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
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 :	90.33
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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0769 mg/ml ; 0.000242 mol/l
Class :	Soluble
Log S (Ali) :	-5.27
Solubility :	0.0017 mg/ml ; 0.00000536 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00942 mg/ml ; 0.0000296 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

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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