5-Nitroquinoline-8-carbonitrile

Introduction

CAS No. :	205046-59-9	MDL No. :	MFCD27947097
Formula :	C10H5N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UBENFVCBHLLYSK-UHFFFAOYSA-N
M.W :	199.17	Pubchem ID :	21874838
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.28
TPSA :	82.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.316 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0755 mg/ml ; 0.000379 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.134 mg/ml ; 0.000673 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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