(E)-N,6,6-Trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine

Introduction

CAS No. :	91161-71-6	MDL No. :	MFCD00242672
Formula :	C21H25N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOMXUEMWDBAQBQ-WEVVVXLNSA-N
M.W :	291.42	Pubchem ID :	1549008
Synonyms :	TDT 067	Chemical Name :	(E)-N,6,6-Trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.31
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.15
Log Po/w (XLOGP3) :	5.59
Log Po/w (WLOGP) :	4.81
Log Po/w (MLOGP) :	4.89
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	4.92

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00167 mg/ml ; 0.00000574 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.42
Solubility :	0.00111 mg/ml ; 0.0000038 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.98
Solubility :	0.000304 mg/ml ; 0.00000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

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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