4-Chloro-6-iodoquinoline-3-carbonitrile

Introduction

CAS No. :	214483-20-2	MDL No. :	MFCD11194094
Formula :	C10H4ClIN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNFXSSJHMYBWJY-UHFFFAOYSA-N
M.W :	314.51	Pubchem ID :	22466769
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.19
TPSA :	36.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.0148 mg/ml ; 0.000047 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.63
Solubility :	0.0734 mg/ml ; 0.000233 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00145 mg/ml ; 0.00000462 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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