4-Chloro-7-(trifluoromethyl)quinazoline

Introduction

CAS No. :	16499-65-3	MDL No. :	MFCD09837196
Formula :	C9H4ClF3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJNDITTYYNJLPT-UHFFFAOYSA-N
M.W :	232.59	Pubchem ID :	12806742
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	49.55
TPSA :	25.78 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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0332 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.057 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00338 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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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