2-(Trifluoromethyl)pyrimidine

Introduction

CAS No. :	116470-67-8	MDL No. :	MFCD10698646
Formula :	C5H3F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BQDJLAWUTBCDHK-UHFFFAOYSA-N
M.W :	148.09	Pubchem ID :	14007756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.03
TPSA :	25.78 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.13 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	8.24 mg/ml ; 0.0556 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.449 mg/ml ; 0.00303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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