2-((6,7-Dimethoxyquinazolin-4-yl)thio)-5-methyl-1,3,4-thiadiazole

Introduction

CAS No. :	1225451-84-2	MDL No. :	MFCD27938707
Formula :	C13H12N4O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQVGFDBMONQTBC-UHFFFAOYSA-N
M.W :	320.39	Pubchem ID :	71461003
Synonyms :		Chemical Name :	2-((6,7-Dimethoxyquinazolin-4-yl)thio)-5-methyl-1,3,4-thiadiazole

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.23
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.52
TPSA :	123.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0307 mg/ml ; 0.0000958 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00153 mg/ml ; 0.00000477 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.1
Solubility :	0.00253 mg/ml ; 0.00000791 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

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