Methyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

Introduction

CAS No. :	7442-52-6	MDL No. :	MFCD00667560
Formula :	C12H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YDDRYTDEKAPAHE-UHFFFAOYSA-N
M.W :	204.22	Pubchem ID :	344494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.19
TPSA :	43.37 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.492 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.424 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.116 mg/ml ; 0.000566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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

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