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	4,6-Di-tert-butyl-m-cresol
	Molecular Formula	C15H24O
	IUPAC Name*	2,4-ditert-butyl-5-methylphenol
	SMILES	CC1=CC(=C(C=C1C(C)(C)C)C(C)(C)C)O
	InChI	InChI=1S/C15H24O/c1-10-8-13(16)12(15(5,6)7)9-11(10)14(2,3)4/h8-9,16H,1-7H3
	InChIKey	WYSSJDOPILWQDC-UHFFFAOYSA-N
	Synonyms	4,6-Di-tert-butyl-m-cresol; 497-39-2; 2,4-Di-tert-butyl-5-methylphenol; DBMC; 4,6-DI-TERT-BUTYL-3-METHYLPHENOL; 4,6-Di-t-butyl-m-cresol; 3-Methyl-4,6-di-tert-butylphenol; 2,4-Di-t-butyl-5-methylphenol; m-Cresol, 4,6-di-tert-butyl-; Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl-; 2,4-Ditert-butyl-5-methylphenol; 2,4-Bis(1,1-dimethylethyl)-5-methylphenol; TMY866FL30; 2,4-Di-tert-butyl-5-hydroxytoluene; Di-tert-butyl-m-cresol; HSDB 5669; EINECS 207-847-7; BRN 2094885; UNII-TMY866FL30; AI3-15481; DBMC [MI]; DSSTox_CID_21502; DSSTox_RID_79753; DSSTox_GSID_41502; 4-06-00-03510 (Beilstein Handbook Reference); SCHEMBL824520; CHEMBL3183034; DTXSID1041502; ZINC2040443; Tox21_301524; 2,4-Ditert-butyl-5-methylphenol #; MFCD00059208; AKOS015890396; NCGC00255488-01; CAS-497-39-2; DB-051683; CS-0153302; D1432; FT-0632231; 2,4-bis-(1,1-dimethylethyl)-5-methyl-phenol; 5-Methyl-2,4-bis(2-methyl-2-propanyl)phenol; D89855; 4,6-DI-TERT-BUTYL-3-METHYLPHENOL [HSDB]; A827834; W-109082; Q27290032
	CAS	497-39-2
	PubChem CID	10346
	ChEMBL ID	CHEMBL3183034

*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:	220.35	ALogp:	5.3
HBD:	1	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.663

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.318	MDCK Permeability:	0.00000972
Pgp-inhibitor:	0.334	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.935	20% Bioavailability (F20%):	0.998
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.411	Plasma Protein Binding (PPB):	98.85%
Volume Distribution (VD):	5.222	Fu:	4.21%

ADMET: Metabolism

CYP1A2-inhibitor:	0.862	CYP1A2-substrate:	0.945
CYP2C19-inhibitor:	0.613	CYP2C19-substrate:	0.835
CYP2C9-inhibitor:	0.499	CYP2C9-substrate:	0.858
CYP2D6-inhibitor:	0.874	CYP2D6-substrate:	0.9
CYP3A4-inhibitor:	0.519	CYP3A4-substrate:	0.664

ADMET: Excretion

Clearance (CL):

6.339

Half-life (T1/2):

0.263

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.04
Drug-inuced Liver Injury (DILI):	0.044	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.094	Maximum Recommended Daily Dose:	0.916
Skin Sensitization:	0.49	Carcinogencity:	0.03
Eye Corrosion:	0.962	Eye Irritation:	0.978
Respiratory Toxicity:	0.811

*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
ENC000079		0.702			D0W7WC		0.405
ENC000610		0.667			D09EBS		0.319
ENC000725		0.600			D0H2DQ		0.316
ENC000708		0.566			D0Y4DY		0.290
ENC005113		0.560			D00NJL		0.284
ENC000185		0.560			D01JFT		0.265
ENC000744		0.560			D0M8RC		0.242
ENC000611		0.529			D0X5NX		0.235
ENC000658		0.492			D06GIP		0.232
ENC001398		0.491			D0K5CB		0.232

*Note: the compound similarity was calculated by RDKIT.