4-Chloro-6-(pyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidine

Introduction

CAS No. :	1189872-15-8	MDL No. :	MFCD09743688
Formula :	C9H9ClF3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKFALRODPJFKTJ-UHFFFAOYSA-N
M.W :	251.64	Pubchem ID :	46738255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.69
TPSA :	29.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0884 mg/ml ; 0.000351 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.125 mg/ml ; 0.000496 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0625 mg/ml ; 0.000248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.07

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

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