N1,N1,N8,N8-Tetramethylnaphthalene-1,8-diamine

Introduction

CAS No. :	20734-58-1	MDL No. :	MFCD00003920
Formula :	C14H18N2	Boiling Point :	No data available
Linear Structure Formula :	(CH3)4C10H6N2	InChI Key :	GJFNRSDCSTVPCJ-UHFFFAOYSA-N
M.W :	214.31	Pubchem ID :	88675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.36
TPSA :	6.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0476 mg/ml ; 0.000222 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.124 mg/ml ; 0.00058 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0107 mg/ml ; 0.0000499 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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

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