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	Styrene
	Molecular Formula	C8H8
	IUPAC Name*	styrene
	SMILES	C=CC1=CC=CC=C1
	InChI	InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
	InChIKey	PPBRXRYQALVLMV-UHFFFAOYSA-N
	Synonyms	STYRENE; Ethenylbenzene; Vinylbenzene; Phenylethylene; 100-42-5; Styrol; Benzene, ethenyl-; Cinnamene; Phenylethene; Styrolene; Styrene monomer; Phenethylene; Vinylbenzol; Vinyl benzene; 9003-53-6; Styropol SO; Styrole; Styren; Benzene, vinyl-; Ethylene, phenyl-; Cinnamenol; Cinnamol; Vinylbenzen; Stirolo; Styreen; Vinyl-benzene; Bulstren K-525-19; Annamene; Styrol [German]; NCI-C02200; Cinnaminol; FEMA No. 3233; NSC 62785; CHEBI:27452; Styrol (German); 44LJ2U959V; MFCD00084450; NSC-62785; 12770-88-6; Diarex hf 77; NCGC00091056-01; DSSTox_CID_1284; Styreen [Dutch]; Styren [Czech]; Styrene, analytical standard; DSSTox_RID_76057; DSSTox_GSID_21284; Stirolo [Italian]; 25086-18-4; Benzene-d5, ethenyl-d3-; Vinylbenzen [Czech]; Vinylbenzen [Dutch]; Styron; FEMA Number 3234; Styrene 100 microg/mL in Methanol; MFCD00008612; Styrene (monomer); CAS-100-42-5; CCRIS 564; HSDB 171; Vinylbenzene, inhibited; Phenylethylene, inhibited; EINECS 202-851-5; UN2055; Styrene monomer, inhibited; ethenyl-benzene; phenyl-ethylene; UNII-44LJ2U959V; p-vinyl benzene; AI3-24374; Styron (Salt/Mix); Ethenylbenzene, 9CI; trans-Styrene-[d2]; Styropol (Salt/Mix); Styropor (Salt/Mix); MAOMIN SM; PhCH=CH2; STYRENE [HSDB]; STYRENE [IARC]; STYRENE [INCI]; Styrene, >=99%; STYRENE [MI]; EC 202-851-5; Diarex hf 77 (Salt/Mix); Styrene-(phenyl-[13C6]); UN 2055 (Salt/Mix); WLN: 1U1R; BIDD:ER0247; Styrene Resin (Med.M.Wt.); CHEMBL285235; DTXSID2021284; ZINC968269; NSC62785; TTB 7302; Styrene, ReagentPlus(R), 99.9%; Tox21_113245; Tox21_200808; STL283958; Styrene 2000 microg/mL in Methanol; Styrene 5000 microg/mL in Methanol; AKOS000119972; ZINC112958499; Styrene, SAJ first grade, >=99.0%; NCGC00091056-02; NCGC00091056-03; NCGC00091056-04; NCGC00091056-05; NCGC00258362-01; BP-13451; FT-0659991; FT-0674668; FT-0674669; FT-0674670; FT-0689054; S0651; COLESTYRAMINE IMPURITY A [EP IMPURITY]; EN300-19671; C07083; C19506; Q28917; A800199; Styrene, 99.5% stab. with 4-tert-Butylcatechol; Styrene contains 4-tert-Butylcatechol as stabilizer; F1908-0130; Z104474664; Styrene monomer, inhibited [UN2055] [Flammable liquid]; Styrene, ReagentPlus(R), contains 4-tert-butylcatechol as stabilizer, >=99%
	CAS	9003-53-6
	PubChem CID	7501
	ChEMBL ID	CHEMBL285235

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Styrenes Direct Parent: Styrenes	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:	104.15	ALogp:	2.9
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	8	QED Weighted:	0.513

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.319	MDCK Permeability:	0.00002550
Pgp-inhibitor:	0.001	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.298
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.929	Plasma Protein Binding (PPB):	79.77%
Volume Distribution (VD):	2.776	Fu:	15.15%

ADMET: Metabolism

CYP1A2-inhibitor:	0.93	CYP1A2-substrate:	0.385
CYP2C19-inhibitor:	0.166	CYP2C19-substrate:	0.656
CYP2C9-inhibitor:	0.087	CYP2C9-substrate:	0.608
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.498
CYP3A4-inhibitor:	0.012	CYP3A4-substrate:	0.257

ADMET: Excretion

Clearance (CL):

10.208

Half-life (T1/2):

0.694

ADMET: Toxicity

hERG Blockers:	0.032	Human Hepatotoxicity (H-HT):	0.131
Drug-inuced Liver Injury (DILI):	0.454	AMES Toxicity:	0.189
Rat Oral Acute Toxicity:	0.046	Maximum Recommended Daily Dose:	0.043
Skin Sensitization:	0.827	Carcinogencity:	0.491
Eye Corrosion:	0.979	Eye Irritation:	0.996
Respiratory Toxicity:	0.164

*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
ENC000012		0.643			D01ZJK		0.500
ENC000023		0.529			D05OIS		0.438
ENC001615		0.529			D0X9RY		0.412
ENC001091		0.500			D05BMG		0.378
ENC001736		0.500			D0H0HJ		0.378
ENC000052		0.483			D0T3LF		0.378
ENC000064		0.483			D0P9AC		0.368
ENC000408		0.455			D0U0RZ		0.359
ENC000759		0.447			D0P6UB		0.350
ENC000053		0.441			D0LG8E		0.333

*Note: the compound similarity was calculated by RDKIT.