4-(3-(Benzyloxy)phenyl)-2-(ethylsulfinyl)-6-(trifluoromethyl)pyrimidine

Introduction

CAS No. :	1371569-69-5	MDL No. :	MFCD23143626
Formula :	C20H17F3N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTDFYGSSDDMNHI-UHFFFAOYSA-N
M.W :	406.42	Pubchem ID :	49868481
Synonyms :		Chemical Name :	4-(3-(Benzyloxy)phenyl)-2-(ethylsulfinyl)-6-(trifluoromethyl)pyrimidine

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.66
TPSA :	71.29 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.57
Log Po/w (XLOGP3) :	4.78
Log Po/w (WLOGP) :	6.73
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	4.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.38
Solubility :	0.00168 mg/ml ; 0.00000412 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.01
Solubility :	0.000399 mg/ml ; 0.000000981 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.44
Solubility :	0.00000146 mg/ml ; 0.0000000036 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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