3-Methoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine

Introduction

CAS No. :	457065-49-5	MDL No. :	MFCD12828609
Formula :	C15H23NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ABKXDOMMAKFRNB-UHFFFAOYSA-N
M.W :	233.35	Pubchem ID :	11085687
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.76
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	4.34
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0142 mg/ml ; 0.0000608 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.8
Solubility :	0.00374 mg/ml ; 0.000016 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.81
Solubility :	0.00363 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.2

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

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