5-Iodopyrimidin-4-ol

Introduction

CAS No. :	4349-07-9	MDL No. :	MFCD02666079
Formula :	C4H3IN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SMIGOGPUTQXOKF-UHFFFAOYSA-N
M.W :	221.98	Pubchem ID :	12356582
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.77
TPSA :	46.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.13 mg/ml ; 0.00508 mol/l
Class :	Soluble
Log S (Ali) :	-1.38
Solubility :	9.28 mg/ml ; 0.0418 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	2.05 mg/ml ; 0.00923 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine