Malonamideamidine hydrochloride

Introduction

CAS No. :	34570-17-7	MDL No. :	MFCD00013007
Formula :	C3H8ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPRLIYNSZYJODI-UHFFFAOYSA-N
M.W :	137.57	Pubchem ID :	3084595
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.71
TPSA :	92.96 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) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.93
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	-0.95
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	146.0 mg/ml ; 1.06 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.54
Solubility :	39.8 mg/ml ; 0.29 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.47
Solubility :	404.0 mg/ml ; 2.94 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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

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