19503-26-5 1H-1,2,4-Triazole-1-carboximidamide hydrochloride

Introduction

CAS No. :	19503-26-5	MDL No. :	MFCD03095468
Formula :	C3H6ClN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDDXNENZFOOLTP-UHFFFAOYSA-N
M.W :	147.57	Pubchem ID :	16218515
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.55
TPSA :	80.58 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	-0.96
Consensus Log Po/w :	-0.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	8.77 mg/ml ; 0.0594 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	5.22 mg/ml ; 0.0354 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.29
Solubility :	288.0 mg/ml ; 1.95 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317-H319-H412	Packing Group:	N/A
GHS Pictogram:

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