3-Amino-5-chloro-N-cyclopropyl-4-methyl-6-(2-(4-methylpiperazin-1-yl)-2-oxoethoxy)thieno[2,3-b]pyrid

Introduction

CAS No. :	886047-22-9	MDL No. :	MFCD27996043
Formula :	C19H24ClN5O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TYTGOXSAAQWLPJ-UHFFFAOYSA-N
M.W :	437.94	Pubchem ID :	57664406
Synonyms :		Chemical Name :	3-Amino-5-chloro-N-cyclopropyl-4-methyl-6-(2-(4-methylpiperazin-1-yl)-2-oxoethoxy)thieno[2,3-b]pyridine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	121.54
TPSA :	129.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0319 mg/ml ; 0.0000729 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.00247 mg/ml ; 0.00000563 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0189 mg/ml ; 0.0000432 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

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:

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