Methyl 5-oxo-5,6,7,8-tetrahydronaphthalene-1-carboxylate

Introduction

CAS No. :	59599-49-4	MDL No. :	MFCD16037869
Formula :	C12H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFNWPCQCKKLLPR-UHFFFAOYSA-N
M.W :	204.22	Pubchem ID :	12284900
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 :	55.57
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.717 mg/ml ; 0.00351 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.789 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0681 mg/ml ; 0.000333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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