PHENYL-BETA-NAPHTHYLAMINE (FREE OF BETA-NAPHTHYLAMINE)

Mainterm	PHENYL-BETA-NAPHTHYLAMINE (FREE OF BETA-NAPHTHYLAMINE)
CAS Reg.No.(or other ID)	135-88-6
Regnum	175.105 176.170 177.2600

From www.fda.gov

2D Structure
CID	8679
IUPAC Name	N-phenylnaphthalen-2-amine
InChI	InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
InChI Key	KEQFTVQCIQJIQW-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2
Molecular Formula	C16H13N
Wikipedia	N-phenyl-2-naphthylamine

From Pubchem

Property Name	Property Value
Molecular Weight	219.287
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	232.0
CACTVS Substructure Key Fingerprint	A A A D c c B 6 A A A A A A A A A A A A A A A A A A A A A A A A A A A w Y M A A A A A A A A D B V A A A H A A Q A A A A D A i B G A A w w M L A A A C A A i R C Q A C C A A A h A g A I i A A A Z I g I I G L A k Z G E I A h g k A D I y A c Q g I A O i A A A Q A A Q A A A Q A A C A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	12.0
Monoisotopic Mass	219.105
Exact Mass	219.105
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9682
Human Intestinal Absorption	HIA+	0.9936
Caco-2 Permeability	Caco2+	0.8242
P-glycoprotein Substrate	Non-substrate	0.8206
P-glycoprotein Inhibitor	Non-inhibitor	0.8782
P-glycoprotein Inhibitor	Non-inhibitor	0.8382
Renal Organic Cation Transporter	Non-inhibitor	0.8229
Distribution
Subcellular localization	Lysosome	0.8436
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7956
CYP450 2D6 Substrate	Non-substrate	0.8378
CYP450 3A4 Substrate	Non-substrate	0.7163
CYP450 1A2 Inhibitor	Inhibitor	0.8962
CYP450 2C9 Inhibitor	Non-inhibitor	0.8160
CYP450 2D6 Inhibitor	Inhibitor	0.5896
CYP450 2C19 Inhibitor	Inhibitor	0.8549
CYP450 3A4 Inhibitor	Non-inhibitor	0.8993
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7604
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9231
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8512
AMES Toxicity	AMES toxic	0.7126
Carcinogens	Non-carcinogens	0.6333
Fish Toxicity	High FHMT	0.9357
Tetrahymena Pyriformis Toxicity	High TPT	0.9938
Honey Bee Toxicity	Low HBT	0.5451
Biodegradation	Not ready biodegradable	0.8949
Acute Oral Toxicity	III	0.8671
Carcinogenicity (Three-class)	Non-required	0.6387

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.2842	LogS
Caco-2 Permeability	1.7999	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9306	LD50, mol/kg
Fish Toxicity	0.6860	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0976	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Naphthalenes
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Secondary amines
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Naphthalene - Aniline or substituted anilines - Monocyclic benzene moiety - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.