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	p-CYMENE
	Molecular Formula	C10H14
	IUPAC Name*	1-methyl-4-propan-2-ylbenzene
	SMILES	CC1=CC=C(C=C1)C(C)C
	InChI	InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
	InChIKey	HFPZCAJZSCWRBC-UHFFFAOYSA-N
	Synonyms	P-CYMENE; 4-Isopropyltoluene; 99-87-6; p-Isopropyltoluene; Dolcymene; Para-cymene; p-Cymol; Paracymene; 1-Isopropyl-4-methylbenzene; Camphogen; CYMENE; p-Methylcumene; 4-Cymene; Benzene, 1-methyl-4-(1-methylethyl)-; 2-p-Tolylpropane; Cymol; p-Methylisopropylbenzene; 1-Methyl-4-isopropylbenzene; Paracymol; p-Cimene; 4-Isopropyl-1-methylbenzene; 4-Methylisopropylbenzene; Cumene, p-methyl-; 1-Methyl-4-(1-methylethyl)benzene; p-methyl cumene; p-Isopropylmethylbenzene; 4-Methyl-1-isopropylbenzene; Cymene, p-; Benzene, 1-isopropyl-4-methyl-; Isopropyltoluene; 1-methyl-4-(propan-2-yl)benzene; 4-Isopropylbenzyl radical; FEMA No. 2356; para cymene; 1-methyl-4-propan-2-ylbenzene; 4-methyl isopropylbenzene; NSC 4162; 1-isopropyl-4-methyl-Benzene; Methyl-4-(1-methylethyl)benzene; 4-methyl-1-(propan-2-yl)benzene; p-Mentha-1,3,5-triene; 1G1C8T1N7Q; CHEBI:28768; NSC-4162; 1-Methyl-4-(1-methylethyl)-benzene; DSSTox_CID_6645; DSSTox_RID_78172; BENZENE,1-ISOPROPYL,4-METHYL P-CYMENE; DSSTox_GSID_26645; 4-Isopropyltoluol; CAS-99-87-6; 4-Cymol; HSDB 5128; EINECS 202-796-7; UNII-1G1C8T1N7Q; AI3-02272; p-methyl-Cumene; MML; 4-iso-Propyltoluene; MFCD00008893; PARACYMENE PF; p-Cymene, 99%; p-Cymene [UN2046] [Flammable liquid]; p-Cymene [UN2046] [Flammable liquid]; Carvacrol derivative, 8; P- Isopropylmethylbenzene; P-CYMENE [FHFI]; P-CYMENE [HSDB]; P-CYMENE [INCI]; CYMENE [MART.]; P-CYMENE [FCC]; P-CYMENE [MI]; 4-methyl isopropyl benzene; bmse000503; EC 202-796-7; Paramethyl-isopropyl-benzene; P-CYMENE [WHO-DD]; p-Cymene, analytical standard; 1-Methyl-4-isopropyl benzene; p-Cymene, >=97%, FG; CHEMBL442915; DTXSID3026645; NSC4162; BDBM248165; benzene, 1-methyl-4-methylethyl-; WLN: 1Y1 & R D1; ZINC968246; 1-(1-methylethyl)-4-methylbenzene; Tox21_201932; Tox21_300338; s5598; AKOS000121521; Benzene, 1-methyl-4(1-methylethyl)-; CCG-266123; LMPR0102090014; p-Isopropyltoluene, analytical standard; NCGC00247998-01; NCGC00247998-02; NCGC00254425-01; NCGC00259481-01; 4939-75-7; AC-34132; AS-11012; FT-0689324; S0664; EN300-21455; C06575; Q284072; W-100013; p-Cymene, certified reference material, TraceCERT(R); F8889-6466; Z104497772
	CAS	99-87-6
	PubChem CID	7463
	ChEMBL ID	CHEMBL442915

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Monoterpenoids Direct Parent: Aromatic monoterpenoids	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:	134.22	ALogp:	4.1
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.546

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.302	MDCK Permeability:	0.00001960
Pgp-inhibitor:	0.011	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.211
30% Bioavailability (F30%):	0.931

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.728	Plasma Protein Binding (PPB):	94.38%
Volume Distribution (VD):	2.139	Fu:	6.09%

ADMET: Metabolism

CYP1A2-inhibitor:	0.941	CYP1A2-substrate:	0.944
CYP2C19-inhibitor:	0.855	CYP2C19-substrate:	0.864
CYP2C9-inhibitor:	0.574	CYP2C9-substrate:	0.61
CYP2D6-inhibitor:	0.778	CYP2D6-substrate:	0.755
CYP3A4-inhibitor:	0.084	CYP3A4-substrate:	0.62

ADMET: Excretion

Clearance (CL):

7.38

Half-life (T1/2):

0.276

ADMET: Toxicity

hERG Blockers:	0.031	Human Hepatotoxicity (H-HT):	0.037
Drug-inuced Liver Injury (DILI):	0.201	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.079	Maximum Recommended Daily Dose:	0.048
Skin Sensitization:	0.159	Carcinogencity:	0.386
Eye Corrosion:	0.958	Eye Irritation:	0.993
Respiratory Toxicity:	0.03

*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
ENC000026		0.583			D06GIP		0.436
ENC000368		0.543			D0R1QE		0.396
ENC000233		0.531			D06YPU		0.375
ENC001121		0.512			D04VMT		0.339
ENC000796		0.511			D0X0WU		0.322
ENC000221		0.486			D0YQ5L		0.320
ENC000086		0.485			D0A3HB		0.298
ENC000347		0.474			D08GYO		0.291
ENC000098		0.447			D0W1RY		0.289
ENC000191		0.444			D06OIV		0.288

*Note: the compound similarity was calculated by RDKIT.