N-(4-Amino-5-cyano-6-ethoxypyridin-2-yl)-2-(2,5-dimethoxyphenyl)acetamide

Introduction

CAS No. :	894804-07-0	MDL No. :	MFCD19690908
Formula :	C18H20N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KQMPRSZTUSSXND-UHFFFAOYSA-N
M.W :	356.38	Pubchem ID :	11624601
Synonyms :	TCS JNK 6o;c-Jun N-terminal Kinase Inhibitor VIII;TCS JNK 6o	Chemical Name :	N-(4-Amino-5-cyano-6-ethoxypyridin-2-yl)-2-(2,5-dimethoxyphenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.44
TPSA :	119.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.213 mg/ml ; 0.000597 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.0178 mg/ml ; 0.0000499 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.00136 mg/ml ; 0.00000381 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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