5-Oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Introduction

CAS No. :	3470-46-0	MDL No. :	MFCD01763813
Formula :	C11H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QSQVJZPPZDEILK-UHFFFAOYSA-N
M.W :	190.20	Pubchem ID :	2818493
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.25
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.08 mg/ml ; 0.00566 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.95 mg/ml ; 0.005 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.322 mg/ml ; 0.00169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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