N-(4-((3-(2-Aminopyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-4-(4-methylthiophen-2-yl)phthalazin-1-amine

Introduction

CAS No. :	945595-80-2	MDL No. :	MFCD18633194
Formula :	C28H21N7OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVUGFMLRJOCGAS-UHFFFAOYSA-N
M.W :	503.58	Pubchem ID :	24856041
Synonyms :		Chemical Name :	N-(4-((3-(2-Aminopyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-4-(4-methylthiophen-2-yl)phthalazin-1-amine

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	33
Fraction Csp3 :	0.04
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	147.1
TPSA :	139.97 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	5.1
Log Po/w (WLOGP) :	6.64
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	5.47
Consensus Log Po/w :	4.83

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	2.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.44
Solubility :	0.000183 mg/ml ; 0.000000364 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.78
Solubility :	0.0000083 mg/ml ; 0.0000000165 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.19
Solubility :	0.0000000033 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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