7-Bromo-2,4-dichloroquinazoline

Introduction

CAS No. :	959237-68-4	MDL No. :	MFCD09954890
Formula :	C8H3BrCl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDCSNKDVAPJWGR-UHFFFAOYSA-N
M.W :	277.93	Pubchem ID :	34176248
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 :	0.0
Molar Refractivity :	57.26
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00498 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.4
Solubility :	0.0111 mg/ml ; 0.0000399 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.00108 mg/ml ; 0.00000389 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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

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