2-Chloro-7-methoxy-4-(trifluoromethyl)quinoline

Introduction

CAS No. :	852062-05-6	MDL No. :	MFCD22690274
Formula :	C11H7ClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWHTVHQIKXGDTK-UHFFFAOYSA-N
M.W :	261.63	Pubchem ID :	71742747
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.25
TPSA :	22.12 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) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	5.07
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	4.06
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0134 mg/ml ; 0.0000511 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0174 mg/ml ; 0.0000665 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00121 mg/ml ; 0.00000463 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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