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

Introduction

CAS No. :	156390-35-1	MDL No. :	MFCD11046741
Formula :	C12H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FJXPXNBKKZUONN-UHFFFAOYSA-N
M.W :	204.22	Pubchem ID :	10058724
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.09 mg/ml ; 0.00535 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	1.58 mg/ml ; 0.00773 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 :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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