3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-amine

Introduction

CAS No. :	116233-17-1	MDL No. :	MFCD22572337
Formula :	C15H23N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDQSUCPZRPRYLX-UHFFFAOYSA-N
M.W :	217.35	Pubchem ID :	226691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.24
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) :	-4.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	4.73
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	3.73
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0078 mg/ml ; 0.0000359 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.01
Solubility :	0.00214 mg/ml ; 0.00000986 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.00186 mg/ml ; 0.00000855 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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