Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

Introduction

CAS No. :	187035-79-6	MDL No. :	MFCD01312372
Formula :	C8H6ClF3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UDDSDBJYAMHCCW-UHFFFAOYSA-N
M.W :	254.59	Pubchem ID :	2780355
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.13
TPSA :	52.08 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.335 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.237 mg/ml ; 0.00093 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0582 mg/ml ; 0.000229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine