Ethyl 2-(diphenylamino)pyrimidine-5-carboxylate

Introduction

CAS No. :	1316216-05-3	MDL No. :	MFCD24539407
Formula :	C19H17N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUKQDXJKYIIHBW-UHFFFAOYSA-N
M.W :	319.36	Pubchem ID :	58536986
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.8
TPSA :	55.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.0103 mg/ml ; 0.0000322 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00448 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.48
Solubility :	0.000105 mg/ml ; 0.000000329 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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

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