2-(4-Carbamimidoyl-2,3-dihydro-1H-inden-1-ylidene)hydrazine-1-carboximidamide dihydrochloride

Introduction

CAS No. :	138794-73-7	MDL No. :	MFCD00910325
Formula :	C11H16Cl2N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHEIPGJSFDAPIC-NENXIMLWSA-N
M.W :	303.19	Pubchem ID :	10402702
Synonyms :	CGP 48664A;Sardomozide (hydrochloride);SAM486A;CGP 48664;Sardomozide dihydrochloride	Chemical Name :	2-(4-Carbamimidoyl-2,3-dihydro-1H-inden-1-ylidene)hydrazine-1-carboximidamide dihydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	5.0
Molar Refractivity :	81.85
TPSA :	124.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.57 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0532 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.493 mg/ml ; 0.00163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

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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