849833-56-3 (Z)-N'-Hydroxyisobutyrimidamide

Introduction

CAS No. :	849833-56-3	MDL No. :	MFCD00464225
Formula :	C4H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	102.14	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.46
TPSA :	58.61 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	21.1 mg/ml ; 0.207 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	5.9 mg/ml ; 0.0577 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.21
Solubility :	167.0 mg/ml ; 1.63 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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