4-Chloro-8-fluoro-2-(trifluoromethyl)quinazoline

Introduction

CAS No. :	959238-18-7	MDL No. :	MFCD09954903
Formula :	C9H3ClF4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UUHMCYYJRVPENY-UHFFFAOYSA-N
M.W :	250.58	Pubchem ID :	34176286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.51
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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	5.01
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0246 mg/ml ; 0.0000982 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.75
Solubility :	0.045 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00192 mg/ml ; 0.00000767 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

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