EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Nonan-1-ol
	Molecular Formula	C9H20O
	IUPAC Name*	nonan-1-ol
	SMILES	CCCCCCCCCO
	InChI	InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
	InChIKey	ZWRUINPWMLAQRD-UHFFFAOYSA-N
	Synonyms	1-Nonanol; Nonan-1-ol; Nonanol; 143-08-8; NONYL ALCOHOL; n-Nonyl alcohol; Pelargonic alcohol; 1-Hydroxynonane; Nonalol; Octyl carbinol; n-Nonanol; n-Nonan-1-ol; Alcohol C-9; Nonylalkohol; Pelargonalkohol; Alcohol C9; FEMA No. 2789; NSC 5521; 28473-21-4; NGK73Q6XMC; CHEBI:35986; NSC-5521; C9 alcohol; HSDB 5145; EINECS 205-583-7; UNII-NGK73Q6XMC; MFCD00002990; BRN 0969213; nonanols; nonyl-alcohol; AI3-03962; N-nonyl-alcohol; EINECS 249-048-6; Nonanol-(1); Nonyl alcohol, 8CI; 1-Nonanol, 98%; DSSTox_CID_2008; EC 205-583-7; DSSTox_RID_76457; NONYL ALCOHOL [FCC]; DSSTox_GSID_22008; SCHEMBL19807; NONYL ALCOHOL [FHFI]; NONYL ALCOHOL [HSDB]; WLN: Q9; 4-01-00-01798 (Beilstein Handbook Reference); BIDD:ER0370; CHEMBL24563; N-NONYL ALCOHOL [MI]; Pelargonic alcohol (1-nonanol); DTXSID6022008; Nonyl alcohol, >=98%, FCC; BDBM22607; FEMA 2789; Nonyl alcohol, Pelargonic alcohol; NSC5521; ZINC1686993; Tox21_300869; LMFA05000092; STL283956; AKOS009031412; CS-W009532; DB03143; 1-Nonanol, purum, >=98.0% (GC); NCGC00248194-01; NCGC00254773-01; BP-31117; BS-42231; CAS-143-08-8; FT-0608164; N0292; EN300-19921; D70513; A808013; Q161662; J-007741; F0001-0508; Z104476100; 2E051A08-F94E-40C2-88CA-7030E15C76BF
	CAS	143-08-8
	PubChem CID	8914
	ChEMBL ID	CHEMBL24563

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty alcohols Direct Parent: Fatty alcohols	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	144.25	ALogp:	4.3
HBD:	1	HBA:	1
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	0
Heavy Atoms:	10	QED Weighted:	0.542

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.312	MDCK Permeability:	0.00002390
Pgp-inhibitor:	0.001	Pgp-substrate:	0.024
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.26
30% Bioavailability (F30%):	0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.974	Plasma Protein Binding (PPB):	86.60%
Volume Distribution (VD):	1.164	Fu:	16.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.894	CYP1A2-substrate:	0.515
CYP2C19-inhibitor:	0.263	CYP2C19-substrate:	0.12
CYP2C9-inhibitor:	0.216	CYP2C9-substrate:	0.764
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.094
CYP3A4-inhibitor:	0.03	CYP3A4-substrate:	0.093

ADMET: Excretion

Clearance (CL):

8.46

Half-life (T1/2):

0.586

ADMET: Toxicity

hERG Blockers:	0.074	Human Hepatotoxicity (H-HT):	0.018
Drug-inuced Liver Injury (DILI):	0.037	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.06	Maximum Recommended Daily Dose:	0.012
Skin Sensitization:	0.89	Carcinogencity:	0.089
Eye Corrosion:	0.99	Eye Irritation:	0.981
Respiratory Toxicity:	0.237

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC000049		0.893			D05ATI		0.442
ENC000274		0.824			D0Z5BC		0.422
ENC000276		0.757			D07ILQ		0.419
ENC000542		0.697			D00AOJ		0.418
ENC000493		0.697			D0Z5SM		0.390
ENC000330		0.697			D0O1PH		0.382
ENC000088		0.649			D0Y8DP		0.380
ENC000473		0.639			D03ZJE		0.359
ENC000720		0.639			D0XN8C		0.359
ENC000267		0.639			D07UHS		0.343

*Note: the compound similarity was calculated by RDKIT.