6-Methoxynicotinimidamide hydrochloride

Introduction

CAS No. :	201937-22-6	MDL No. :	MFCD08234869
Formula :	C7H10ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZADOHHNYDKHRML-UHFFFAOYSA-N
M.W :	187.63	Pubchem ID :	45791561
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.96
TPSA :	71.99 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.83 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	1.8 mg/ml ; 0.0096 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	2.54 mg/ml ; 0.0135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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