5-((4-((6-Chlorothieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-2-fluorobenzonitrile

Introduction

CAS No. :	866206-54-4	MDL No. :	MFCD20488005
Formula :	C19H17ClFN5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IENZFHBNCRQMNP-UHFFFAOYSA-N
M.W :	401.89	Pubchem ID :	11502243
Synonyms :		Chemical Name :	5-((4-((6-Chlorothieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-2-fluorobenzonitrile

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.32
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.62
TPSA :	93.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	4.83
Consensus Log Po/w :	4.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00138 mg/ml ; 0.00000343 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.42
Solubility :	0.000151 mg/ml ; 0.000000376 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.97
Solubility :	0.0000434 mg/ml ; 0.000000108 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.52

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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