1-(4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(4-((6-(methylamino)pyrimidin-4-yl

Introduction

CAS No. :	630124-46-8	MDL No. :	MFCD11983171
Formula :	C26H30F3N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODPGGGTTYSGTGO-UHFFFAOYSA-N
M.W :	529.56	Pubchem ID :	11409972
Synonyms :	NVP-AST 487	Chemical Name :	1-(4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(4-((6-(methylamino)pyrimidin-4-yl)oxy)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.35
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	146.89
TPSA :	94.65 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.17
Solubility :	0.00361 mg/ml ; 0.00000681 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.52
Solubility :	0.00159 mg/ml ; 0.00000299 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.57
Solubility :	0.00000143 mg/ml ; 0.0000000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.76

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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