N-(1-Benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine

Introduction

CAS No. :	935693-62-2	MDL No. :
Formula :	C28H38N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSXFATOLZGZLSK-UHFFFAOYSA-N
M.W :	490.64	Pubchem ID :	25150857
Synonyms :		Chemical Name :	N-(1-Benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	156.11
TPSA :	65.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.67
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.59
Solubility :	0.00126 mg/ml ; 0.00000257 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.62
Solubility :	0.00119 mg/ml ; 0.00000242 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.33
Solubility :	0.0000229 mg/ml ; 0.0000000467 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.26

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine