4-Hydroxy-6-(trifluoromethyl)pyrimidine

Introduction

CAS No. :	1546-78-7	MDL No. :	MFCD00192530
Formula :	C5H3F3N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LVOYSBZJJWPUBD-UHFFFAOYSA-N
M.W :	164.09	Pubchem ID :	135458620
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.06
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.12 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	3.6 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.82 mg/ml ; 0.0111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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

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