6-Amino-2-cyclopropylpyrimidin-4-ol

Introduction

CAS No. :	954388-42-2	MDL No. :	MFCD16988316
Formula :	C7H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTZHLWBCKCRMEN-UHFFFAOYSA-N
M.W :	151.17	Pubchem ID :	135741804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.93
TPSA :	72.03 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	6.4 mg/ml ; 0.0423 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	4.9 mg/ml ; 0.0324 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	7.58 mg/ml ; 0.0501 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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