N4-(3-Ethynylphenyl)-7-methoxyquinazoline-4,6-diamine

Introduction

CAS No. :	1012057-52-1	MDL No. :	MFCD16877567
Formula :	C17H14N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXTDIHSVUDHDCI-UHFFFAOYSA-N
M.W :	290.32	Pubchem ID :	53486749
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.91
TPSA :	73.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0421 mg/ml ; 0.000145 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0207 mg/ml ; 0.0000713 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000526 mg/ml ; 0.00000181 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

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