N-Carbamimidoylmorpholine-4-carboximidamide hydrochloride

Introduction

CAS No. :	3160-91-6	MDL No. :	MFCD00012798
Formula :	C6H14ClN5O	Boiling Point :	-
Linear Structure Formula :	(C4H8NO)C(NH)NHC(NH)NH2·HCl	InChI Key :	FXYZDFSNBBOHTA-UHFFFAOYSA-N
M.W :	207.66	Pubchem ID :	76621
Synonyms :	ABOB hydrochloride;Moroxydine (hydrochloride);ABOB, Bimolin, Moroxydine free base, SKF 8898-A, SKF 8898A, Virugon, Virumin, Wirumin;ABOB;Moroxydine hydrochloride	Chemical Name :	N-Carbamimidoylmorpholine-4-carboximidamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	4.0
Molar Refractivity :	56.39
TPSA :	98.22 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) :	-8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.63
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	-1.12
Consensus Log Po/w :	-0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	60.9 mg/ml ; 0.293 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	22.8 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.06
Solubility :	238.0 mg/ml ; 1.15 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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

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