4-(6-((4-(Cyclopropylmethyl)piperazin-1-yl)methyl)-2-(5-fluoro-1H-indol-4-yl)thieno[3,2-d]pyrimidin-

Introduction

CAS No. :	955977-50-1	MDL No. :	MFCD28167771
Formula :	C27H31FN6OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDNOHCOYQVZOMC-UHFFFAOYSA-N
M.W :	506.64	Pubchem ID :	24937012
Synonyms :		Chemical Name :	4-(6-((4-(Cyclopropylmethyl)piperazin-1-yl)methyl)-2-(5-fluoro-1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl)morpholine

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.48
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	153.21
TPSA :	88.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.53
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	5.53
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.29
Solubility :	0.00258 mg/ml ; 0.0000051 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.27
Solubility :	0.00275 mg/ml ; 0.00000543 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.47
Solubility :	0.0000172 mg/ml ; 0.0000000339 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

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:

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