2-Methoxyacetimidamide hydrochloride

Introduction

CAS No. :	1903-91-9	MDL No. :	MFCD08752294
Formula :	C3H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JIQYMVXNVNFXIP-UHFFFAOYSA-N
M.W :	124.57	Pubchem ID :	13548602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.88
TPSA :	59.1 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.59
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	47.0 mg/ml ; 0.377 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	24.9 mg/ml ; 0.2 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	112.0 mg/ml ; 0.902 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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

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