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

Introduction

CAS No. :	78628-80-5	MDL No. :	MFCD00145430
Formula :	C21H26ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWMISRWJRUSYEX-SZKNIZGXSA-N
M.W :	327.89	Pubchem ID :	5282481
Synonyms :	Terbinafine (hydrochloride);TDT 067 hydrochloride;Terbinafine hydrochloride	Chemical Name :	(E)-N,6,6-Trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	23
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 :	104.27
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.39
Log Po/w (WLOGP) :	5.61
Log Po/w (MLOGP) :	5.11
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	4.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.96
Solubility :	0.000363 mg/ml ; 0.00000111 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.25
Solubility :	0.000184 mg/ml ; 0.000000562 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.98
Solubility :	0.000342 mg/ml ; 0.00000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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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