4-Chloro-3-nitro-8-(trifluoromethyl)quinoline

Introduction

CAS No. :	39487-89-3	MDL No. :	MFCD28955309
Formula :	C10H4ClF3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CWGIRNOYXHBCRX-UHFFFAOYSA-N
M.W :	276.60	Pubchem ID :	119053977
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.58
TPSA :	58.71 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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0242 mg/ml ; 0.0000875 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.45
Solubility :	0.00988 mg/ml ; 0.0000357 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00724 mg/ml ; 0.0000262 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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