N-Hydroxycyclopropanecarboximidamide

Introduction

CAS No. :	51285-13-3	MDL No. :	MFCD07772876
Formula :	C4H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	100.12	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	26.35
TPSA :	56.11 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.08
Solubility :	83.9 mg/ml ; 0.838 mol/l
Class :	Very soluble
Log S (Ali) :	-0.31
Solubility :	48.5 mg/ml ; 0.485 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.03
Solubility :	107.0 mg/ml ; 1.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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