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	Cumene
	Molecular Formula	C9H12
	IUPAC Name*	cumene
	SMILES	CC(C)C1=CC=CC=C1
	InChI	InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
	InChIKey	RWGFKTVRMDUZSP-UHFFFAOYSA-N
	Synonyms	CUMENE; Isopropylbenzene; 98-82-8; 2-Phenylpropane; (1-Methylethyl)benzene; Benzene, (1-methylethyl)-; Cumol; Isopropylbenzol; Cumeen; Isopropilbenzene; Isopropylbenzeen; 2-Fenilpropano; 2-Fenyl-propaan; Isopropyl-benzol; (propan-2-yl)benzene; Benzene, isopropyl; Propan-2-ylbenzene; Propane, 2-phenyl; i-propylbenzene; RCRA waste number U055; (Methylethyl)benzene; Isopropylbenzen; isopropyl-benzene; NSC 8776; 4-isopropylbenzene; Benzene, isopropyl-; Propane, 2-phenyl-; 68333-89-1; 8Q54S3XE7K; (1-methylethyl)benzene (cumene); CHEBI:34656; NSC-8776; Cumeen [Dutch]; 101316-43-2; Phenol bottoms; Isopropylbenzeen [Dutch]; 2-Fenilpropano [Italian]; 2-Fenyl-propaan [Dutch]; Isopropyl-benzol [German]; Isopropilbenzene [Italian]; HSDB 172; ISOPROPYL BENZENE; Benzene, 1-methylethyl-; EINECS 202-704-5; MFCD00008881; UN1918; RCRA waste no. U055; cumen; UNII-8Q54S3XE7K; AI3-04630; CCRIS 9455; 2-phenyl-propane; I-Propyl-Benzene; 4-isopropyl benzene; Benzene, i-propyl-; Propane-2-yl-benzene; 1-Methylethyl-Benzene; Benzene,isopropyl cumol; Cumene, 98%; Isopropyl-benzol(german); (1-methylethyl)-benzene; CUMENE [HSDB]; CUMENE [IARC]; CUMENE [USP-RS]; CUMENE [MI]; DSSTox_CID_1827; Iso-propylbenzene (cumene); 1-Methylethylbenzene, 9CI; Cumene, analytical standard; EC 202-704-5; Isopropylbenzene [UN1918] [Flammable liquid]; DSSTox_RID_76352; DSSTox_GSID_21827; 68411-37-0; CUMENE (CUMENE HYDROPEROXIDE (80-15-9)); MLS002454396; BIDD:ER0700; CHEMBL1398949; DTXSID1021827; ISOPROPYLBENZENE (CUMENE); BENZENE,ISOPROPYL CUMOL; NSC8776; WLN: 1Y1 & R; HMS3039J15; ZINC1648223; Tox21_202503; STL282733; AKOS000269066; UN 1918; CAS-98-82-8; NCGC00091155-01; NCGC00260052-01; SMR001372007; Cumene, PESTANAL(R), analytical standard; Isopropylbenzene 10 microg/mL in Methanol; Isopropylbenzene 100 microg/mL in Methanol; FT-0624111; S0652; EN300-19973; Isopropylbenzene [UN1918] [Flammable liquid]; A858512; Q410107; J-520110; J-660071; F0001-2320; Cumene, United States Pharmacopeia (USP) Reference Standard; Cumene, Pharmaceutical Secondary Standard; Certified Reference Material; 68936-98-1
	CAS	98-82-8
	PubChem CID	7406
	ChEMBL ID	CHEMBL1398949

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Cumenes Direct Parent: Cumenes	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:	120.19	ALogp:	3.7
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	9	QED Weighted:	0.531

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.158	MDCK Permeability:	0.00002280
Pgp-inhibitor:	0.001	Pgp-substrate:	0.012
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.649
30% Bioavailability (F30%):	0.536

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.695	Plasma Protein Binding (PPB):	93.62%
Volume Distribution (VD):	2.341	Fu:	7.43%

ADMET: Metabolism

CYP1A2-inhibitor:	0.963	CYP1A2-substrate:	0.874
CYP2C19-inhibitor:	0.69	CYP2C19-substrate:	0.758
CYP2C9-inhibitor:	0.382	CYP2C9-substrate:	0.203
CYP2D6-inhibitor:	0.34	CYP2D6-substrate:	0.159
CYP3A4-inhibitor:	0.024	CYP3A4-substrate:	0.372

ADMET: Excretion

Clearance (CL):

7.197

Half-life (T1/2):

0.431

ADMET: Toxicity

hERG Blockers:	0.022	Human Hepatotoxicity (H-HT):	0.031
Drug-inuced Liver Injury (DILI):	0.14	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.088	Maximum Recommended Daily Dose:	0.026
Skin Sensitization:	0.218	Carcinogencity:	0.378
Eye Corrosion:	0.971	Eye Irritation:	0.995
Respiratory Toxicity:	0.046

*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
ENC001960		0.571			D00HHS		0.568
ENC001934		0.571			D0LG8E		0.568
ENC000654		0.556			D0P6UB		0.474
ENC000173		0.514			D05BMG		0.472
ENC000064		0.500			D0T3LF		0.472
ENC000365		0.486			D05OIS		0.412
ENC000368		0.486			D0U0RZ		0.410
ENC000207		0.455			D06IXT		0.392
ENC000203		0.455			D0S2UG		0.391
ENC000214		0.452			D0X9RY		0.389

*Note: the compound similarity was calculated by RDKIT.