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-Octylphenol
	Molecular Formula	C14H22O
	IUPAC Name*	4-(2,4,4-trimethylpentan-2-yl)phenol
	SMILES	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
	InChI	InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
	InChIKey	ISAVYTVYFVQUDY-UHFFFAOYSA-N
	Synonyms	4-tert-Octylphenol; 140-66-9; 4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL; 4-(2,4,4-trimethylpentan-2-yl)phenol; p-tert-Octylphenol; 4-t-Octylphenol; Phenol, 4-(1,1,3,3-tetramethylbutyl)-; p-Terc.oktylfenol; para-tert-Octylphenol; p-(1,1,3,3-Tetramethylbutyl)phenol; Phenol, p-(tert-octyl)-; p-Octylphenol (VAN); P-T-Octylphenol; Phenol, p-(1,1,3,3-tetramethylbutyl)-; tert-Octylphenol, flaked; IOY9FVU3J3; 4-(TERT-OCTYL)PHENOL; CHEMBL259327; CHEBI:34445; NSC-5427; NSC-7248; MFCD00002368; NCGC00164127-02; NCGC00164127-03; p-(1',1',3',3'-Tetramethylbutyl)phenol; DSSTox_CID_2360; DSSTox_RID_76556; DSSTox_GSID_22360; p-(1,3,3-Tetramethylbutyl)phenol; 4-(1,3,3-Tetramethylbutyl)phenol; p-terc.Oktylfenol [Czech]; p-(1',3',3'-Tetramethylbutyl)phenol; CAS-140-66-9; HSDB 5411; NSC 5427; EINECS 205-426-2; UNII-IOY9FVU3J3; WLN: QR DX1 & 1 & 1X1 & 1 & 1; BRN 0513992; Octylphenol pt; AI3-10011; CCRIS 8947; p-(1',1',3',3'-Tetramethylbutyl)fenol; 4mga; 27L; p-tert.-octylphenol; 4-tert-octyl-phenol; 4-tert.-octylphenol; p-(1,1,3,3-tetramethylbutyl)-phenol; 4-(1,1,3,3-TetraMethyl-Butyl)Phenol; p-(Tert-octyl)-Phenol; para-tert.-octyl phenol; p-Terc.oktylfenol(Czech); EC 205-426-2; 4-tert-Octylphenol, 97%; SCHEMBL10141; 4-06-00-03484 (Beilstein Handbook Reference); BIDD:ER0044; OCTYLPHENOL, 4-TERT-; DTXSID9022360; NSC5427; NSC7248; HY-B1941; ZINC1686938; Tox21_112084; Tox21_400011; BBL027379; BDBM50423506; STK594853; AKOS005516422; Tox21_112084_1; CCG-275197; 4-(1,1,3,3-tetramethylbutyl)-phenol; 4-tert-Octylphenol, analytical standard; NCGC00164127-01; NCGC00164127-04; NCGC00164127-05; NCGC00164127-06; NCGC00164127-07; NCGC00181157-01; 4-(1,1,3,3-tetramethyl-butyl)-phenol; VS-08533; DB-063344; Phenol, p- (1,1,3,3-tetramethylbutyl)-; CS-0013994; FT-0616437; FT-0673243; p-(1',1',3', 3'-Tetramethylbutyl)phenol; Phenol, 4- (1,1,3,3-tetramethylbutyl)-; T0144; EN300-20811; E77202; 4-(2,4,4-TRIMETHYL-2-PENTANYL)PHENOL; SR-01000944308; J-523827; SR-01000944308-2; W-108198; 4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL [HSDB]; BRD-K64273664-001-01-6; Q15632771; 4-(1,1,3,3-Tetramethylbutyl)phenol (ACD/Name 4.0); Z104483006; 4-tert-Octylphenol, certified reference material, TraceCERT(R)
	CAS	140-66-9
	PubChem CID	8814
	ChEMBL ID	CHEMBL259327

*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:	206.32	ALogp:	5.0
HBD:	1	HBA:	1
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.743

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.653	MDCK Permeability:	0.00001470
Pgp-inhibitor:	0.316	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.191	20% Bioavailability (F20%):	0.602
30% Bioavailability (F30%):	0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.406	Plasma Protein Binding (PPB):	93.74%
Volume Distribution (VD):	5.164	Fu:	9.30%

ADMET: Metabolism

CYP1A2-inhibitor:	0.389	CYP1A2-substrate:	0.748
CYP2C19-inhibitor:	0.88	CYP2C19-substrate:	0.843
CYP2C9-inhibitor:	0.548	CYP2C9-substrate:	0.956
CYP2D6-inhibitor:	0.55	CYP2D6-substrate:	0.864
CYP3A4-inhibitor:	0.12	CYP3A4-substrate:	0.269

ADMET: Excretion

Clearance (CL):

8.285

Half-life (T1/2):

0.28

ADMET: Toxicity

hERG Blockers:	0.035	Human Hepatotoxicity (H-HT):	0.029
Drug-inuced Liver Injury (DILI):	0.026	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.195	Maximum Recommended Daily Dose:	0.047
Skin Sensitization:	0.718	Carcinogencity:	0.051
Eye Corrosion:	0.978	Eye Irritation:	0.984
Respiratory Toxicity:	0.475

*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
ENC000152		0.651			D00NJL		0.471
ENC001175		0.600			D06YPU		0.393
ENC000838		0.524			D0B3QM		0.357
ENC000744		0.426			D03UOT		0.356
ENC000185		0.426			D0W1RY		0.346
ENC005113		0.426			D0U5QK		0.327
ENC000898		0.389			D0QC3M		0.308
ENC000394		0.388			D02LTL		0.303
ENC000086		0.386			D01CRB		0.298
ENC000695		0.375			D02WAB		0.288

*Note: the compound similarity was calculated by RDKIT.