5-((4-((6-(2,2,2-Trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2

Introduction

CAS No. :	1628316-74-4	MDL No. :	MFCD28506294
Formula :	C23H21F3N6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PSOJDGBGVBEYJX-UHFFFAOYSA-N
M.W :	470.51	Pubchem ID :	86297077
Synonyms :		Chemical Name :	5-((4-((6-(2,2,2-Trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	126.48
TPSA :	108.87 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	5.55
Log Po/w (WLOGP) :	5.76
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	5.75
Consensus Log Po/w :	4.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.26
Solubility :	0.000258 mg/ml ; 0.000000548 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.6
Solubility :	0.0000119 mg/ml ; 0.0000000253 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.18
Solubility :	0.00000309 mg/ml ; 0.0000000066 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.89

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

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