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	3,4-Dihydro-2H-pyran
	Molecular Formula	C5H8O
	IUPAC Name*	3,4-dihydro-2H-pyran
	SMILES	C1CC=COC1
	InChI	InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2
	InChIKey	BUDQDWGNQVEFAC-UHFFFAOYSA-N
	Synonyms	3,4-Dihydro-2H-pyran; 110-87-2; DIHYDROPYRAN; 3,4-Dihydropyran; 2H-3,4-Dihydropyran; 2,3-Dihydro-4H-pyran; Dihydro-2H-pyran; 2,3-Dihydropyran; 2H-Pyran, 3,4-dihydro-; 5,6-Dihydro-4H-pyran; 2H-Pyran, dihydro-; dihydropyrane; .delta.2-Dihydropyran; Pyran, dihydro-; 3,4-Dihydro-2-pyran; NSC 57860; T6V9N71IHX; 1,2-Pyran, 3,4-dihydro-; NSC-57860; NSC-73472; WLN: T6O BUTJ; 2,3-dihydropyrane; delta2-Dihydropyran; Dihydropyran (VAN); 3,4-dihydro-2H-pyrane; MFCD00006558; UNII-T6V9N71IHX; dihyrdopyran; dihyropyran; Dihydro-2h-pyran, 3,4-; 2,3dihydropyran; 2,3-dihyropyran; 2,4-dihydropyran; 4,5-dihydropyran; 3,4-dihydropyrane; EINECS 203-810-4; 2,3-dihydro-pyran; 3,4-dihydro-pyran; UN2376; 3,4dihydro-2H-pyran; 3,4-dihyro-2H-pyran; Pyran, 2,3-dihydro-; 3,4-dihydro-2h pyran; AI3-16497; 3, 4dihydro-2H-pyran; 3,4 dihydro-2H-pyran; 3,4-dihydro 2H-pyran; 3,4-dihydro-1H-pyran; 3.4-dihydro-2H-pyran; 2,3-dihydro-4H-pyrane; 3,4-Dihdro-2H-pyrane; 3,4-Dihydro(2H)pyran; DIHYDROPYRAN [MI]; 2,3-dihydro-4-H-pyran; 3,4- dihydro-2H-pyran; 3,4-dihydro-2 H-pyran; 3,4-dihydro-2-H-pyran; 3,4-dihydro-2H -pyran; 3,4-dihydro-2-H-pyrane; EC 203-810-4; 3,4-dihydro-[2H]-pyran; DSSTox_CID_21426; DSSTox_RID_79730; .delta.(Sup2)-Dihydropyran; 3,4 - Dihydro-2H-pyran; DSSTox_GSID_41426; CHEMBL3184439; DTXSID6041426; 3,4-Dihydro-2H-pyran, 97%; 2-PYRAN, 3,4-DIHYDRO-; ACT05913; AMY39440; NSC57860; NSC73472; STR01188; ZINC4726938; 2,3-DIHYDRO-.GAMMA.-PYRAN; Tox21_301188; STL146593; AKOS000121126; CS-W013755; NCGC00248323-01; NCGC00255086-01; BP-21473; CAS-110-87-2; DB-002492; D0555; EN300-26571; D78128; 2,3-Dihydropyran [UN2376] [Flammable liquid]; 3,4-Dihydro-2H-pyran, purum, >=95.0% (GC); Q419349; J-511179; F0001-0228
	CAS	110-87-2; 3174-
	PubChem CID	8080
	ChEMBL ID	CHEMBL3184439

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Oxacyclic compounds Subclass: No Rank at Level Subclass Direct Parent: Oxacyclic compounds	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:	84.12	ALogp:	0.7
HBD:	0	HBA:	1
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	9.2	Aromatic Rings:	1
Heavy Atoms:	6	QED Weighted:	0.435

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.409	MDCK Permeability:	0.00002720
Pgp-inhibitor:	0	Pgp-substrate:	0.034
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.248

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.996	Plasma Protein Binding (PPB):	26.80%
Volume Distribution (VD):	1.98	Fu:	69.53%

ADMET: Metabolism

CYP1A2-inhibitor:	0.854	CYP1A2-substrate:	0.515
CYP2C19-inhibitor:	0.207	CYP2C19-substrate:	0.818
CYP2C9-inhibitor:	0.027	CYP2C9-substrate:	0.338
CYP2D6-inhibitor:	0.105	CYP2D6-substrate:	0.586
CYP3A4-inhibitor:	0.041	CYP3A4-substrate:	0.312

ADMET: Excretion

Clearance (CL):

7.357

Half-life (T1/2):

0.733

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.297
Drug-inuced Liver Injury (DILI):	0.036	AMES Toxicity:	0.075
Rat Oral Acute Toxicity:	0.032	Maximum Recommended Daily Dose:	0.255
Skin Sensitization:	0.945	Carcinogencity:	0.958
Eye Corrosion:	0.786	Eye Irritation:	0.989
Respiratory Toxicity:	0.484

*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
ENC005597		0.262			D0Z8AA		0.154
ENC001730		0.257			D07TGY		0.131
ENC000540		0.243			D05QIM		0.128
ENC000184		0.207			D0M2MC		0.120
ENC001633		0.200			D0CT9C		0.118
ENC002843		0.185			D02TLO		0.118
ENC000753		0.184			D0T6SU		0.115
ENC004081		0.176			D0V9JR		0.115
ENC004080		0.176			D0Y8PT		0.113
ENC005373		0.174			D07GRH		0.111

*Note: the compound similarity was calculated by RDKIT.