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-tert-Amylphenol
	Molecular Formula	C11H16O
	IUPAC Name*	4-(2-methylbutan-2-yl)phenol
	SMILES	CCC(C)(C)C1=CC=C(C=C1)O
	InChI	InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
	InChIKey	NRZWYNLTFLDQQX-UHFFFAOYSA-N
	Synonyms	4-tert-Amylphenol; 80-46-6; 4-tert-Pentylphenol; p-tert-Pentylphenol; p-tert-Amylphenol; 4-t-Amylphenol; 4-(2-methylbutan-2-yl)phenol; Pentaphen; 4-(1,1-DIMETHYLPROPYL)PHENOL; Phenol, 4-(1,1-dimethylpropyl)-; Amilphenol; Amilfenol; Ptap; Amyl phenol 4T; Phenol, p-tert-pentyl-; tert-Amylphenol; p-(1,1-Dimethylpropyl)phenol; Ucar amyl phenol 4T; p-t-Pentylphenol; 4-(tert-pentyl)phenol; 2-Methyl-2-p-hydroxyphenylbutane; 4-(1,1-Dimethylpropyl)-1-phenol; 1-Hydroxy-4-(1,1-dimethylpropyl)benzene; 4-t-pentylphenol; Phenol, p-(tert-pentyl)-; MFCD00002369; NSC 403672; 6NP9LYK846; CHEMBL195693; CHEBI:35096; NSC-403672; NCGC00091655-02; p-(.alpha.,.alpha.-Dimethylpropyl)phenol; DSSTox_CID_1771; Phenol,1-dimethylpropyl)-; DSSTox_RID_76317; DSSTox_GSID_21771; para-tert-Amylphenol; Caswell No. 050; WLN: QR D1X1&1&1; p-t-amylphenol; CAS-80-46-6; CCRIS 4693; p-(tert-Amyl)phenol; HSDB 5236; EINECS 201-280-9; p-(alpha,alpha-Dimethylpropyl)phenol; EPA Pesticide Chemical Code 064101; AMYLPHENOL, P-TERT-; BRN 1908224; UNII-6NP9LYK846; p-tertamylphenol; AI3-00460; p-t-Amyl phenol; Nipacide PTAP; Pentaphen 67; Para-tertiary amylphenol; 4-tert-Amylphenol, 99%; EC 201-280-9; AMYLPHENOL [MART.]; SCHEMBL49704; 4-06-00-03383 (Beilstein Handbook Reference); MLS002152935; BIDD:ER0210; DTXSID8021771; NRZWYNLTFLDQQX-UHFFFAOYSA-; NSC4965; P-TERT-PENTYLPHENOL [MI]; p-(1,1-Dimethyl propyl) phenol; 4-(1,1-Dimethyl-propyl)-phenol; HMS3039M10; NSC-4965; ZINC1680640; Tox21_111159; Tox21_202351; Tox21_300088; BDBM50410536; NSC403672; AKOS000119604; Tox21_111159_1; 4-tert-Amylphenol, analytical standard; 1-Hydroxy-4-(2-methyl-2-butyl)benzene; NCGC00091655-01; NCGC00091655-03; NCGC00091655-04; NCGC00091655-05; NCGC00254041-01; NCGC00259900-01; AC-16506; SMR001224530; DB-000247; A0460; AM20041188; CS-0152629; FT-0704191; 4-(1,1-DIMETHYLPROPYL)PHENOL [HSDB]; EN300-20303; A24574; E76129; P-(1,1-Dimethylpropyl)phenoL;Para-tert-amylphenol; W-109280; Q26840951; Z104477686
	CAS	80-46-6
	PubChem CID	6643
	ChEMBL ID	CHEMBL195693

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Phenylpropanes Direct Parent: Phenylpropanes	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:	164.24	ALogp:	3.9
HBD:	1	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.703

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.553	MDCK Permeability:	0.00002100
Pgp-inhibitor:	0.031	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.193
30% Bioavailability (F30%):	0.131

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.317	Plasma Protein Binding (PPB):	93.51%
Volume Distribution (VD):	3.6	Fu:	10.01%

ADMET: Metabolism

CYP1A2-inhibitor:	0.914	CYP1A2-substrate:	0.879
CYP2C19-inhibitor:	0.86	CYP2C19-substrate:	0.734
CYP2C9-inhibitor:	0.478	CYP2C9-substrate:	0.938
CYP2D6-inhibitor:	0.567	CYP2D6-substrate:	0.884
CYP3A4-inhibitor:	0.094	CYP3A4-substrate:	0.397

ADMET: Excretion

Clearance (CL):

9.801

Half-life (T1/2):

0.519

ADMET: Toxicity

hERG Blockers:	0.062	Human Hepatotoxicity (H-HT):	0.03
Drug-inuced Liver Injury (DILI):	0.029	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.557	Maximum Recommended Daily Dose:	0.063
Skin Sensitization:	0.706	Carcinogencity:	0.127
Eye Corrosion:	0.984	Eye Irritation:	0.992
Respiratory Toxicity:	0.708

*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
ENC000309		0.651			D03UOT		0.421
ENC000086		0.459			D0B3QM		0.408
ENC000740		0.429			D0W1RY		0.400
ENC000318		0.425			D06YPU		0.392
ENC001021		0.421			D0U5QK		0.378
ENC000394		0.419			D0QC3M		0.377
ENC000200		0.405			D01CRB		0.340
ENC000350		0.395			D0S5LH		0.333
ENC000676		0.395			D02WAB		0.327
ENC000005		0.390			D06CDO		0.327

*Note: the compound similarity was calculated by RDKIT.