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	4-Allylphenol
	Molecular Formula	C9H10O
	IUPAC Name*	4-prop-2-enylphenol
	SMILES	C=CCC1=CC=C(C=C1)O
	InChI	InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
	InChIKey	RGIBXDHONMXTLI-UHFFFAOYSA-N
	Synonyms	4-Allylphenol; Chavicol; 501-92-8; p-Allylphenol; p-Hydroxyallylbenzene; Phenol, 4-(2-propenyl)-; 4-prop-2-enylphenol; Phenol, p-allyl-; 4-(prop-2-en-1-yl)phenol; p-Chavicol; 4-(2-Propenyl)phenol; gamma-(p-Hydroxyphenyl)-alpha-propylene; 4-(Prop-2-enyl)-phenol; 4-Allyl-Phenol; 3-(4-Hydroxyphenyl)-1-propene; .gamma.-(p-Hydroxyphenyl)-.alpha.-propylene; CHEBI:50158; Q5ER4K6969; MFCD01940501; NSC-290195; CCRIS 3208; EINECS 207-929-2; NSC 290195; UNII-Q5ER4K6969; alpha -propylene; p-Allyl-Phenol; p-Hydroxyallylpropene; CHAVICOL [MI]; 4-(2-propenyl)-phenol; Phenol, p-allyl- (8CI); SCHEMBL30870; 4-ALLYLPHENOL [FHFI]; CHEMBL108862; 3-(p-Hydroxyphenyl)-1-propene; FEMA NO. 4075; RGIBXDHONMXTLI-UHFFFAOYSA-; DTXSID60198210; ZINC1565456; AC1877; NSC290195; Phenol, 4-(2-propenyl)- (9CI); AKOS006278514; CS-12298; SY045829; DB-106539; C3743; CS-0217169; C16930; EN300-698378; 501A928; A917800; laquo gammaRaquo -(p-hydroxyphenyl)-alpha -propylene; Q2504388
	CAS	501-92-8
	PubChem CID	68148
	ChEMBL ID	CHEMBL108862

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenols Subclass: 1-hydroxy-2-unsubstituted Direct Parent: 1-hydroxy-2-unsubstituted	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:	134.17	ALogp:	2.9
HBD:	1	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.616

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.377	MDCK Permeability:	0.00002970
Pgp-inhibitor:	0.001	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.884
30% Bioavailability (F30%):	0.91

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.126	Plasma Protein Binding (PPB):	89.82%
Volume Distribution (VD):	0.828	Fu:	6.39%

ADMET: Metabolism

CYP1A2-inhibitor:	0.899	CYP1A2-substrate:	0.586
CYP2C19-inhibitor:	0.783	CYP2C19-substrate:	0.365
CYP2C9-inhibitor:	0.265	CYP2C9-substrate:	0.877
CYP2D6-inhibitor:	0.771	CYP2D6-substrate:	0.9
CYP3A4-inhibitor:	0.134	CYP3A4-substrate:	0.308

ADMET: Excretion

Clearance (CL):

15.156

Half-life (T1/2):

0.889

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.031
Drug-inuced Liver Injury (DILI):	0.029	AMES Toxicity:	0.076
Rat Oral Acute Toxicity:	0.219	Maximum Recommended Daily Dose:	0.096
Skin Sensitization:	0.888	Carcinogencity:	0.569
Eye Corrosion:	0.918	Eye Irritation:	0.99
Respiratory Toxicity:	0.189

*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
ENC000310		0.595			D0W1RY		0.513
ENC000350		0.556			D03UOT		0.471
ENC000740		0.556			D01CRB		0.465
ENC000006		0.526			D0B3QM		0.444
ENC000774		0.526			D0S2BV		0.400
ENC004860		0.488			D0U5QK		0.381
ENC000005		0.472			D0H6TP		0.333
ENC000086		0.471			D02WAB		0.327
ENC001021		0.471			D0K1QD		0.304
ENC000129		0.465			D00LFB		0.299

*Note: the compound similarity was calculated by RDKIT.