Ethyl 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoate

Introduction

CAS No. :	1797983-09-5	MDL No. :	MFCD26142638
Formula :	C24H28ClN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TYXWLTBYINKVNT-UHFFFAOYSA-N
M.W :	453.96	Pubchem ID :	71729974
Synonyms :	GSK-J4 (hydrochloride);GSK-J4 hydrochloride	Chemical Name :	Ethyl 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	131.33
TPSA :	80.24 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.14
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.78
Solubility :	0.000752 mg/ml ; 0.00000166 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.57
Solubility :	0.000122 mg/ml ; 0.000000269 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.01
Solubility :	0.00000446 mg/ml ; 0.0000000098 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.4

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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