(E)-2-Methoxy-N-(3-(4-((3-methyl-4-((6-methylpyridin-3-yl)oxy)phenyl)amino)quinazolin-6-yl)allyl)ace

Introduction

CAS No. :	383432-38-0	MDL No. :	MFCD11983048
Formula :	C27H27N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLVZBTWPGQVVLW-SNAWJCMRSA-N
M.W :	469.54	Pubchem ID :	9874913
Synonyms :		Chemical Name :	(E)-2-Methoxy-N-(3-(4-((3-methyl-4-((6-methylpyridin-3-yl)oxy)phenyl)amino)quinazolin-6-yl)allyl)acetamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.19
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	136.73
TPSA :	98.26 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.8
Log Po/w (XLOGP3) :	4.28
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	3.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.25
Solubility :	0.00262 mg/ml ; 0.00000559 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.06
Solubility :	0.000413 mg/ml ; 0.000000879 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.44
Solubility :	0.000000171 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.73

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

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