4-Chloro-7-fluoro-3-iodo-6-methoxyquinoline

Introduction

CAS No. :	1602859-53-9	MDL No. :	MFCD28139442
Formula :	C10H6ClFINO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOLRWGDFPFFFJG-UHFFFAOYSA-N
M.W :	337.52	Pubchem ID :	91636240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.92
TPSA :	22.12 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	4.42
Consensus Log Po/w :	3.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00867 mg/ml ; 0.0000257 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.69
Solubility :	0.069 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.64
Solubility :	0.00077 mg/ml ; 0.00000228 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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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