4-Chloro-7-(trifluoromethoxy)quinazoline

Introduction

CAS No. :	1160994-87-5	MDL No. :	MFCD12400772
Formula :	C9H4ClF3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSAWRQYKZHJVDJ-UHFFFAOYSA-N
M.W :	248.59	Pubchem ID :	56924379
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.23
TPSA :	35.01 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	4.44
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0232 mg/ml ; 0.0000933 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.11
Solubility :	0.0195 mg/ml ; 0.0000785 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00658 mg/ml ; 0.0000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.71

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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