32940-15-1 5-Methoxy-2-tetralone

Introduction

CAS No. :	32940-15-1	MDL No. :	MFCD00064958
Formula :	C11H12O2	Boiling Point :	-
Linear Structure Formula :	C6H3OCH3CH2CH2COCH2	InChI Key :	MDAIAXRTLTVEOU-UHFFFAOYSA-N
M.W :	176.21	Pubchem ID :	259194
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.57
TPSA :	26.3 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.12 mg/ml ; 0.00635 mol/l
Class :	Soluble
Log S (Ali) :	-1.73
Solubility :	3.26 mg/ml ; 0.0185 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0532 mg/ml ; 0.000302 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:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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