5-Chloro-2-(hydroxymethyl)pyrimidine

Introduction

CAS No. :	944902-98-1	MDL No. :	MFCD10697136
Formula :	C5H5ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JVEHUYPEVMKBOE-UHFFFAOYSA-N
M.W :	144.56	Pubchem ID :	55263912
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.17
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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	10.2 mg/ml ; 0.0706 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	46.1 mg/ml ; 0.319 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.22 mg/ml ; 0.00841 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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