N-(3-(2-((2,3-Difluoro-4-(4-(2-hydroxyethyl)piperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acryl

Introduction

CAS No. :	1660963-42-7	MDL No. :	MFCD30345533
Formula :	C29H28F2N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDRGFNPZDVBSSE-UHFFFAOYSA-N
M.W :	530.57	Pubchem ID :	117909640
Synonyms :		Chemical Name :	N-(3-(2-((2,3-Difluoro-4-(4-(2-hydroxyethyl)piperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.21
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	155.31
TPSA :	93.62 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	4.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.64
Solubility :	0.00122 mg/ml ; 0.00000231 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.94
Solubility :	0.000612 mg/ml ; 0.00000115 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.22
Solubility :	0.000000319 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.77

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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