3-(2,4-Dichloro-5-methoxyphenyl)-2-mercaptoquinazolin-4(3H)-one

Introduction

CAS No. :	338967-87-6	MDL No. :	MFCD00974506
Formula :	C15H10Cl2N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NZJKEVWTYMOYOR-UHFFFAOYSA-N
M.W :	353.22	Pubchem ID :	3825829
Synonyms :	Mitochondrial division inhibitor 1	Chemical Name :	3-(2,4-Dichloro-5-methoxyphenyl)-2-mercaptoquinazolin-4(3H)-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.1
TPSA :	82.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.11
Solubility :	0.00276 mg/ml ; 0.00000781 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.69
Solubility :	0.000717 mg/ml ; 0.00000203 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.36
Solubility :	0.000156 mg/ml ; 0.000000441 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.54

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:

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