4-(Trifluoromethyl)pyrimidine-5-carboxylic acid

Introduction

CAS No. :	220880-12-6	MDL No. :	MFCD11106713
Formula :	C6H3F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQHVVOYDDRBQRI-UHFFFAOYSA-N
M.W :	192.10	Pubchem ID :	11608075
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.99
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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.3 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	5.41 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.33 mg/ml ; 0.0121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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

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