214476-09-2|4-Chloro-3-cyano-7-ethoxy-6-nitroquinoline

Introduction

CAS No. :	214476-09-2	MDL No. :	MFCD13181070
Formula :	C12H8ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTCUBEZCMHJCMK-UHFFFAOYSA-N
M.W :	277.66	Pubchem ID :	11011305
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.59
TPSA :	91.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0976 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.0146 mg/ml ; 0.0000526 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0135 mg/ml ; 0.0000485 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

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

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