1-(2-Hydrazinyl-2-oxoethyl)pyridin-1-ium chloride

Introduction

CAS No. :	1126-58-5	MDL No. :	MFCD00011992
Formula :	C7H10ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDXLVXDHVHWYFR-UHFFFAOYSA-N
M.W :	187.63	Pubchem ID :	70773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.4
TPSA :	59.0 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.24
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	-4.03
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	-1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	6.25 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	9.66 mg/ml ; 0.0515 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	11.0 mg/ml ; 0.0586 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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