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	Docosanol
	Molecular Formula	C22H46O
	IUPAC Name*	docosan-1-ol
	SMILES	CCCCCCCCCCCCCCCCCCCCCCO
	InChI	InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
	InChIKey	NOPFSRXAKWQILS-UHFFFAOYSA-N
	Synonyms	1-DOCOSANOL; Docosanol; docosan-1-ol; Behenyl alcohol; 661-19-8; Behenic alcohol; n-Docosanol; Abreva; Docosyl alcohol; Tadenan; Lidavol; Stenol 1822; Lanette 22; Docosanol [USAN]; Lidakol; Stenol 1822A; Nacol 22-97; IK 2; 30303-65-2; NAA 422; NSC 8407; Docosanol (Abreva); Docosanol (USAN); NSC-8407; 9G1OE216XY; CHEBI:31000; NCGC00159370-02; Docosanol (VAN); Erazaban; Herepair; IK.2; Healip; Docosanol (Abreua); Cachalot BE-22; Abreva (TN); HSDB 5739; Loxiol VPG 1451; EINECS 211-546-6; BRN 1770470; UNII-9G1OE216XY; AI3-36489; CCRIS 8943; n-Docosan-1-ol; C22 Alcohol; Docosanol-(1); MFCD00002939; 1-Docosanol, 98%; DOCOSANOL [II]; DOCOSANOL [HSDB]; DOCOSANOL [VANDF]; DSSTox_CID_7286; N-DOCOSANOL [MI]; DOCOSANOL [MART.]; EC 211-546-6; DOCOSANOL [WHO-DD]; DSSTox_RID_78387; DSSTox_GSID_27286; SCHEMBL51925; 4-01-00-01906 (Beilstein Handbook Reference); BEHENYL ALCOHOL [INCI]; DOCOSANOL [ORANGE BOOK]; CHEMBL1200453; DTXSID4027286; NSC8407; HMS2093P22; Pharmakon1600-01505729; HY-B0222; ZINC6920384; Tox21_111611; LMFA05000008; NSC759235; s1637; AKOS015902887; CCG-213539; DB00632; NSC-759235; Behenyl alcohol, AI3-36489, Behenic alcohol, 1-Docosanol, Docosyl alcohol, IK-2, Tadenan; NCGC00159370-03; NCGC00159370-04; NCGC00159370-05; 1-Docosanol, purum, >=97.0% (GC); AC-19852; CAS-661-19-8; SBI-0206938.P001; AM20100601; D0964; FT-0622609; D03884; D70615; AB01563123_01; AB01563123_02; EN300-6495479; SR-05000001915; Q3033497; SR-05000001915-1; A3D72D45-625E-49B5-B0FC-394010B3485D
	CAS	661-19-8
	PubChem CID	12620
	ChEMBL ID	CHEMBL1200453

*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:	326.6	ALogp:	10.5
HBD:	1	HBA:	1
Rotatable Bonds:	20	Lipinski's rule of five:	Rejected
Polar Surface Area:	20.2	Aromatic Rings:	0
Heavy Atoms:	23	QED Weighted:	0.22

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.055	MDCK Permeability:	0.00000783
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.077
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.017	Plasma Protein Binding (PPB):	97.69%
Volume Distribution (VD):	3.657	Fu:	1.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0.103	CYP1A2-substrate:	0.161
CYP2C19-inhibitor:	0.196	CYP2C19-substrate:	0.049
CYP2C9-inhibitor:	0.054	CYP2C9-substrate:	0.959
CYP2D6-inhibitor:	0.089	CYP2D6-substrate:	0.026
CYP3A4-inhibitor:	0.16	CYP3A4-substrate:	0.022

ADMET: Excretion

Clearance (CL):

5.114

Half-life (T1/2):

0.051

ADMET: Toxicity

hERG Blockers:	0.349	Human Hepatotoxicity (H-HT):	0.008
Drug-inuced Liver Injury (DILI):	0.129	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.011	Maximum Recommended Daily Dose:	0.015
Skin Sensitization:	0.969	Carcinogencity:	0.027
Eye Corrosion:	0.995	Eye Irritation:	0.919
Respiratory Toxicity:	0.461

*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
ENC000761		0.955			D00AOJ		1.000
ENC000359		0.918			D07ILQ		0.568
ENC000431		0.910			D00STJ		0.521
ENC000745		0.866			D00FGR		0.479
ENC000442		0.861			D0Z5SM		0.458
ENC000750		0.861			D0O1PH		0.430
ENC000446		0.827			D05ATI		0.390
ENC000755		0.827			D05ZPL		0.321
ENC000923		0.827			D0T9TJ		0.320
ENC000284		0.821			D0P1RL		0.314

*Note: the compound similarity was calculated by RDKIT.