2-Chloroacetimidamide hydrochloride

Introduction

CAS No. :	10300-69-3	MDL No. :	MFCD00053013
Formula :	C2H6Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GUPOZVHRTJYZCX-UHFFFAOYSA-N
M.W :	128.99	Pubchem ID :	2776957
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.79
TPSA :	49.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	13.4 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	6.88 mg/ml ; 0.0533 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	37.0 mg/ml ; 0.287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P272-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P362+P364-P403+P233-P501	UN#:	3261
Hazard Statements:	H314-H317	Packing Group:	Ⅲ
GHS Pictogram:

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