(S)-2-Amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroetho

Introduction

CAS No. :	1033805-28-5	MDL No. :	MFCD20528907
Formula :	C25H22ClF3N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	546.93	Pubchem ID :	-
Synonyms :	LP-778902	Chemical Name :	(S)-2-Amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.2
Num. rotatable bonds :	9
Num. H-bond acceptors :	10.0
Num. H-bond donors :	3.0
Molar Refractivity :	134.01
TPSA :	142.17 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	5.45
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.0205 mg/ml ; 0.0000374 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.75
Solubility :	0.00979 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.77
Solubility :	0.00000929 mg/ml ; 0.000000017 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.4

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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