3-Amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide

Introduction

CAS No. :	886047-13-8	MDL No. :	MFCD12912423
Formula :	C13H14ClN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTEGQKDJTBWFHW-UHFFFAOYSA-N
M.W :	311.79	Pubchem ID :	11536903
Synonyms :		Chemical Name :	3-Amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.99
TPSA :	105.48 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 :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0264 mg/ml ; 0.0000847 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.44
Solubility :	0.00113 mg/ml ; 0.00000363 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.0147 mg/ml ; 0.0000472 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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