Ethyl 2-(2-(methylamino)pyrimidin-4-yl)-1H-indole-5-carboxylate

Introduction

CAS No. :	916486-06-1	MDL No. :	MFCD17018712
Formula :	C16H16N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRQRYXWYEZKEBT-UHFFFAOYSA-N
M.W :	296.32	Pubchem ID :	59800135
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.72
TPSA :	79.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.102 mg/ml ; 0.000343 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0386 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.00032 mg/ml ; 0.00000108 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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