4-Chloro-2,8-bis-trifluoromethylquinoline

Introduction

CAS No. :	83012-13-9	MDL No. :	MFCD00075104
Formula :	C11H4ClF6N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSQOESPYYNJBCZ-UHFFFAOYSA-N
M.W :	299.60	Pubchem ID :	2733247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.76
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	7.23
Log Po/w (MLOGP) :	4.32
Log Po/w (SILICOS-IT) :	5.09
Consensus Log Po/w :	4.75

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.00408 mg/ml ; 0.0000136 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.62
Solubility :	0.00725 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.08
Solubility :	0.00025 mg/ml ; 0.000000834 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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