3-Fluoro-5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Introduction

CAS No. :	1092348-21-4	MDL No. :	MFCD11518798
Formula :	C11H9FO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RBNZZVKHQPYOGE-UHFFFAOYSA-N
M.W :	208.19	Pubchem ID :	70977523
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.21
TPSA :	54.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.828 mg/ml ; 0.00398 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.819 mg/ml ; 0.00393 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.184 mg/ml ; 0.000883 mol/l
Class :	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-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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