1,5-Naphthalenediamine

Introduction

CAS No. :	2243-62-1	MDL No. :	MFCD00004029
Formula :	C10H10N2	Boiling Point :	-
Linear Structure Formula :	(H2N)2C10H6	InChI Key :	KQSABULTKYLFEV-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	16720
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.76
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.59 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	4.28 mg/ml ; 0.0271 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.072 mg/ml ; 0.000455 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P312-P308+P313-P330-P403-P501	UN#:	3077
Hazard Statements:	H302-H350-H411	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine