17518-98-8 7-Bromo-6-chloroquinazolin-4(3H)-one

Introduction

CAS No. :	17518-98-8	MDL No. :	MFCD10000555
Formula :	C8H4BrClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RFCXXKWROOFQSI-UHFFFAOYSA-N
M.W :	259.49	Pubchem ID :	135711216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.07
TPSA :	45.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.12 mg/ml ; 0.000463 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.541 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00509 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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