N-(3-((2-((3-Fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phen

Introduction

CAS No. :	1557267-42-1	MDL No. :	MFCD29089376
Formula :	C26H26FN7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOFYSRZSLXWIQB-UHFFFAOYSA-N
M.W :	487.53	Pubchem ID :	72734520
Synonyms :	Abivertinib;AC0010	Chemical Name :	N-(3-((2-((3-Fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.19
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	144.81
TPSA :	98.41 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.41
Solubility :	0.00189 mg/ml ; 0.00000387 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.98
Solubility :	0.000515 mg/ml ; 0.00000106 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.1
Solubility :	0.00000392 mg/ml ; 0.000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.82

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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