N-(2-((6-(2,6-Dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)-3-methylphenyl)acrylamide

Introduction

CAS No. :	1538604-68-0	MDL No. :	MFCD28900729
Formula :	C26H22Cl2N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXEBNKKOLVBTFK-UHFFFAOYSA-N
M.W :	509.38	Pubchem ID :	72710839
Synonyms :		Chemical Name :	N-(2-((6-(2,6-Dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)-3-methylphenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.12
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	141.13
TPSA :	85.37 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.08
Log Po/w (XLOGP3) :	6.37
Log Po/w (WLOGP) :	6.61
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	6.14
Consensus Log Po/w :	5.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.95
Solubility :	0.0000574 mg/ml ; 0.000000113 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.95
Solubility :	0.00000566 mg/ml ; 0.0000000111 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.55
Solubility :	0.0000000145 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.33

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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