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	Octanal
	Molecular Formula	C8H16O
	IUPAC Name*	octanal
	SMILES	CCCCCCCC=O
	InChI	InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
	InChIKey	NUJGJRNETVAIRJ-UHFFFAOYSA-N
	Synonyms	Octanal; 124-13-0; Caprylaldehyde; Caprylic aldehyde; n-Octanal; 1-octanal; n-Octyl aldehyde; n-Octaldehyde; n-Caprylaldehyde; Octanaldehyde; Octyl aldehyde; n-Octylal; Aldehyde C-8; Octanoic aldehyde; OCTYLALDEHYDE; C-8 aldehyde; Octaldehyde; 1-Octylaldehyde; 1-Octaldehyde; 1-Caprylaldehyde; Aldehyde C8; n-Octanaldehyde; Antifoam-LF; Oktylaldehyd; Oktanal; Octanal, tech.; Caprylaldehyd; FEMA No. 2797; Kaprylaldehyd; Octylaldehyd; NSC 1508; ALDEHIDO C-8; CHEMBL18407; CHEBI:17935; NSC1508; XGE9999H19; NSC-1508; NSC-8969; DSSTox_CID_1643; WLN: VH7; DSSTox_RID_76257; DSSTox_GSID_21643; Octanal (natural); Albumin tannate; Octyl aldehydes; CAS-124-13-0; HSDB 5147; EINECS 204-683-8; MFCD00007029; BRN 1744086; n-octylaldehyde; Capryl aldehyde; UNII-XGE9999H19; AI3-03961; n -octanal; octan-1-one; octan-8-one; OYA; Octanal, 99%; OCTANAL [FCC]; N-OCTANAL [FHFI]; bmse000851; EC 204-683-8; Octanal, analytical standard; OCTYLALDEHYDE [HSDB]; SCHEMBL28601; 4-01-00-03337 (Beilstein Handbook Reference); CAPRYLIC ALDEHYDE [MI]; QSPL 183; DTXSID3021643; OCTANAL (ALDEHYDE C-8); NSC8969; Octanal, >=95%, FCC, FG; HY-N8015; STR04459; ZINC1529222; Tox21_201415; Tox21_300337; BDBM50028817; LMFA06000028; AKOS009031567; Octanal, natural, >=95%, FCC, FG; NCGC00247997-01; NCGC00247997-02; NCGC00254427-01; NCGC00258966-01; CS-0138976; FT-0626917; FT-0631629; FT-0631722; FT-0673199; O0044; EN300-19768; C01545; Q416673; J-660019; Q-200605; 27457-18-7
	CAS	124-13-0
	PubChem CID	454
	ChEMBL ID	CHEMBL18407

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Medium-chain aldehydes	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:	128.21	ALogp:	2.7
HBD:	0	HBA:	1
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	0
Heavy Atoms:	9	QED Weighted:	0.396

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.442	MDCK Permeability:	0.00002080
Pgp-inhibitor:	0.011	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.984
30% Bioavailability (F30%):	0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.994	Plasma Protein Binding (PPB):	37.85%
Volume Distribution (VD):	1.617	Fu:	56.63%

ADMET: Metabolism

CYP1A2-inhibitor:	0.741	CYP1A2-substrate:	0.712
CYP2C19-inhibitor:	0.175	CYP2C19-substrate:	0.481
CYP2C9-inhibitor:	0.103	CYP2C9-substrate:	0.809
CYP2D6-inhibitor:	0.038	CYP2D6-substrate:	0.284
CYP3A4-inhibitor:	0.038	CYP3A4-substrate:	0.115

ADMET: Excretion

Clearance (CL):

6.209

Half-life (T1/2):

0.595

ADMET: Toxicity

hERG Blockers:	0.157	Human Hepatotoxicity (H-HT):	0.022
Drug-inuced Liver Injury (DILI):	0.044	AMES Toxicity:	0.273
Rat Oral Acute Toxicity:	0.057	Maximum Recommended Daily Dose:	0.026
Skin Sensitization:	0.962	Carcinogencity:	0.409
Eye Corrosion:	0.993	Eye Irritation:	0.986
Respiratory Toxicity:	0.964

*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
ENC000606		0.893			D0Z5BC		0.356
ENC000267		0.806			D01QLH		0.343
ENC000275		0.735			D05ATI		0.333
ENC000277		0.676			D0AY9Q		0.314
ENC001599		0.647			D0O1TC		0.313
ENC000460		0.606			D0UE9X		0.302
ENC001601		0.595			D0O1PH		0.300
ENC000607		0.581			D0Z5SM		0.295
ENC001587		0.568			D0E4WR		0.277
ENC001598		0.559			D03ZJE		0.273

*Note: the compound similarity was calculated by RDKIT.