5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine

Introduction

CAS No. :	92050-16-3	MDL No. :	MFCD12828202
Formula :	C14H21N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMDKYPNODLTUMY-UHFFFAOYSA-N
M.W :	203.32	Pubchem ID :	11469760
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.27
TPSA :	26.02 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) :	-4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	4.37
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0144 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.00474 mg/ml ; 0.0000233 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.00426 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.87

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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