408523-59-1 2,4-Dichloro-6-nitroquinoline

Introduction

CAS No. :	408523-59-1	MDL No. :	MFCD08234680
Formula :	C9H4Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZHHMYLFTTXCPRJ-UHFFFAOYSA-N
M.W :	243.05	Pubchem ID :	53422878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.59
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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0217 mg/ml ; 0.0000894 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.00717 mg/ml ; 0.0000295 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.0116 mg/ml ; 0.0000479 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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