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

Introduction

CAS No. :	1624260-37-2	MDL No. :	MFCD27920600
Formula :	C17H18N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUNYLBOAWFCONB-UHFFFAOYSA-N
M.W :	310.35	Pubchem ID :	73554162
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.62
TPSA :	71.11 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 :	Yes
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0748 mg/ml ; 0.000241 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0442 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.000724 mg/ml ; 0.00000233 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

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:

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