45695-56-5 Pyrimidine-2-carboximidamide

Introduction

CAS No. :	45695-56-5	MDL No. :	MFCD09755980
Formula :	C5H6N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZSKAHAHBFDQKN-UHFFFAOYSA-N
M.W :	122.13	Pubchem ID :	9794060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.3
TPSA :	75.65 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	-0.85
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	-0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	39.6 mg/ml ; 0.324 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	67.5 mg/ml ; 0.552 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	5.58 mg/ml ; 0.0457 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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