(S)-1-Ethyl-3-(2-methoxy-4-(5-methyl-4-((1-(pyridin-3-yl)butyl)amino)pyrimidin-2-yl)phenyl)urea

Introduction

CAS No. :	917111-44-5	MDL No. :	MFCD18206787
Formula :	C24H30N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTJHLONVHHPNSI-IBGZPJMESA-N
M.W :	434.53	Pubchem ID :	11351021
Synonyms :		Chemical Name :	(S)-1-Ethyl-3-(2-methoxy-4-(5-methyl-4-((1-(pyridin-3-yl)butyl)amino)pyrimidin-2-yl)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	127.25
TPSA :	101.06 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.78
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.014 mg/ml ; 0.0000322 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00169 mg/ml ; 0.0000039 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.86
Solubility :	0.000000598 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.93

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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