6-Chloro-5-fluoro-3,4-dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	1260013-97-5	MDL No. :	MFCD18208400
Formula :	C10H8ClFO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ILVMVVAGVQNEJJ-UHFFFAOYSA-N
M.W :	198.62	Pubchem ID :	129914974
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.26
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.142 mg/ml ; 0.000715 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.343 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0101 mg/ml ; 0.0000507 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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