4-Chloro-3-nitroquinoline

Introduction

CAS No. :	39061-97-7	MDL No. :	MFCD07369246
Formula :	C9H5ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZRFUZDDJSQVQBY-UHFFFAOYSA-N
M.W :	208.60	Pubchem ID :	11275808
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	55.58
TPSA :	58.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.113 mg/ml ; 0.000543 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.061 mg/ml ; 0.000292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0412 mg/ml ; 0.000198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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