4-Methyl-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

Introduction

CAS No. :	306960-74-7	MDL No. :	MFCD11100557
Formula :	C7H5F3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BURXOXYGSJVOBI-UHFFFAOYSA-N
M.W :	206.12	Pubchem ID :	10512447
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.96
TPSA :	63.08 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.24 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	2.23 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.02 mg/ml ; 0.00494 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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

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