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	1-Octanol
	Molecular Formula	C8H18O
	IUPAC Name*	octan-1-ol
	SMILES	CCCCCCCCO
	InChI	InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
	InChIKey	KBPLFHHGFOOTCA-UHFFFAOYSA-N
	Synonyms	1-octanol; Octan-1-ol; octanol; 111-87-5; N-octanol; Octyl alcohol; caprylic alcohol; Capryl alcohol; n-Octyl alcohol; Heptyl carbinol; 1-Hydroxyoctane; Primary octyl alcohol; Octilin; Alcohol C-8; n-Octan-1-ol; Alfol 8; Sipol L8; Lorol 20; Dytol M-83; n-Caprylic alcohol; 1-Octyl alcohol; n-Heptyl carbinol; EPAL 8; octyl-alcohol; N-octyl-alcohol; Octyl alcohol, normal-primary; Lorol C 8-98; FEMA No. 2800; n-Capryl alcohol; NSC 9823; 1-Oktanol; Alcohol C8; 68603-15-6; Prim-n-octyl alcohol; Emery 3322; Emery 3324; MFCD00002988; CHEBI:16188; NSC-9823; NV1779205D; DSSTox_CID_1940; C8 alcohol; DSSTox_RID_76416; DSSTox_GSID_21940; Octyl alcohol, primary; Caswell No. 611A; Octyl alcohol (natural); FEMA Number 2800; CAS-111-87-5; OC9; CCRIS 9099; HSDB 700; Octanol (all isomers); EINECS 203-917-6; EPA Pesticide Chemical Code 079037; octylalcohol; caprylyl alcohol; AI3-02169; UNII-NV1779205D; 1-n-octanol; 2-Capryl alcohol; Lorol C8; Octanol-(1); ALFOL 8 ALCOHOL; 2-Octanol ~99%; bmse000970; bmse000980; 1-OCTANOL [FHFI]; 1-OCTANOL [HSDB]; 1-OCTANOL [MI]; EC 203-917-6; Octan-2-ol 98+ %; SCHEMBL8822; Octyl alcohol normal-primary; OCTYL ALCOHOL [FCC]; KALCOHL-0898; WLN: Q8; MLS001055318; CHEMBL26215; NACOL 8-99 ALCOHOL; 1-Octanol, analytical standard; GTPL4278; CAPRYLYL ALCOHOL [INCI]; DTXSID7021940; N-OCTYL ALCOHOL, PRIMARY; BDBM22606; 1-Octanol, anhydrous, >=99%; NSC9823; HMS3039O07; 1-Octanol, for HPLC, >=99%; ZINC1532735; 1-Octanol, ACS reagent, >=99%; 1-Octanol, ReagentPlus(R), 99%; Tox21_201373; Tox21_300096; c0045; LMFA05000130; STL264193; 1-Octanol, >=98%, FCC, FG; 1-Octanol, natural, >=98%, FCC; AKOS000120100; DB12452; HY-W032013; NCGC00091003-01; NCGC00091003-02; NCGC00091003-03; NCGC00091003-04; NCGC00091003-05; NCGC00254099-01; NCGC00258924-01; BP-21329; LS-13539; SMR000673567; 1-Octanol, puriss., >=99.5% (GC); 1-Octanol, SAJ first grade, >=75.0%; 1-Octanol, JIS special grade, >=98.0%; 1-Octanol, Vetec(TM) reagent grade, 98%; CS-0076037; FT-0608179; O0036; O0212; EN300-19311; C00756; 1-Octanol, ACS spectrophotometric grade, >=99%; Q161666; J-002650; F0001-0248; Z104473500; 958E4752-AAC3-4F72-A0BF-02D95F9E8071; 67700-96-3
	CAS	111-87-5
	PubChem CID	957
	ChEMBL ID	CHEMBL26215

*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:	130.23	ALogp:	3.0
HBD:	1	HBA:	1
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	0
Heavy Atoms:	9	QED Weighted:	0.548

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.264	MDCK Permeability:	0.00002450
Pgp-inhibitor:	0.001	Pgp-substrate:	0.033
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.261
30% Bioavailability (F30%):	0.956

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.986	Plasma Protein Binding (PPB):	79.31%
Volume Distribution (VD):	1.048	Fu:	27.59%

ADMET: Metabolism

CYP1A2-inhibitor:	0.852	CYP1A2-substrate:	0.626
CYP2C19-inhibitor:	0.185	CYP2C19-substrate:	0.17
CYP2C9-inhibitor:	0.148	CYP2C9-substrate:	0.68
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.104
CYP3A4-inhibitor:	0.022	CYP3A4-substrate:	0.104

ADMET: Excretion

Clearance (CL):

8.609

Half-life (T1/2):

0.656

ADMET: Toxicity

hERG Blockers:	0.06	Human Hepatotoxicity (H-HT):	0.02
Drug-inuced Liver Injury (DILI):	0.036	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.077	Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.844	Carcinogencity:	0.124
Eye Corrosion:	0.989	Eye Irritation:	0.985
Respiratory Toxicity:	0.177

*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
ENC000317		0.893			D05ATI		0.385
ENC000274		0.735			D00AOJ		0.373
ENC000276		0.676			D07ILQ		0.371
ENC000261		0.667			D0E4WR		0.364
ENC000139		0.640			D0Z5BC		0.356
ENC000263		0.618			D0Z5SM		0.339
ENC000606		0.606			D07UHS		0.338
ENC000460		0.606			D0O1PH		0.338
ENC000542		0.606			D0XN8C		0.333
ENC000330		0.606			D0Y8DP		0.320

*Note: the compound similarity was calculated by RDKIT.