N4-(3-Aminophenyl)-5-fluoro-N2-(4-(2-methoxyethoxy)phenyl)pyrimidine-2,4-diamine

Introduction

CAS No. :	1202759-91-8	MDL No. :	MFCD29921609
Formula :	C19H20FN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMAYPFGCCLDSEQ-UHFFFAOYSA-N
M.W :	369.39	Pubchem ID :	59174534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.16
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	102.67
TPSA :	94.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	4.14
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0286 mg/ml ; 0.0000773 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00519 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.33
Solubility :	0.0000171 mg/ml ; 0.0000000462 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.2

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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