2,4,7-Trichloroquinoline

Introduction

CAS No. :	1677-49-2	MDL No. :	MFCD00830403
Formula :	C9H4Cl3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIESTINBJGQKPB-UHFFFAOYSA-N
M.W :	232.49	Pubchem ID :	280105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.77
TPSA :	12.89 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) :	-4.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00459 mg/ml ; 0.0000197 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.52
Solubility :	0.00698 mg/ml ; 0.00003 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.000646 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.62

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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