5-Bromo-4-chloro-2-(trifluoromethyl)quinazoline

Introduction

CAS No. :	2089311-03-3	MDL No. :	MFCD29761087
Formula :	C9H3BrClF3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZIYBKKSACUFIZ-UHFFFAOYSA-N
M.W :	311.49	Pubchem ID :	92135093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.25
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	5.22
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00545 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.36
Solubility :	0.0137 mg/ml ; 0.0000439 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.67
Solubility :	0.000672 mg/ml ; 0.00000216 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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