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	Isopentyl benzoate
	Molecular Formula	C12H16O2
	IUPAC Name*	3-methylbutyl benzoate
	SMILES	CC(C)CCOC(=O)C1=CC=CC=C1
	InChI	InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
	InChIKey	MLLAPOCBLWUFAP-UHFFFAOYSA-N
	Synonyms	Isoamyl benzoate; Isopentyl benzoate; 94-46-2; 3-Methylbutyl benzoate; Benzoic acid isoamyl ester; Isopentyl alcohol, benzoate; 1-Butanol, 3-methyl-, benzoate; 1-(3-Methyl)butyl benzoate; BENZOIC ACID, ISOPENTYL ESTER; Isoamylbenzoate; 3-Methyl-1-butyl benzoate; Benzoic acid, 1-(3-methyl)butyl ester; FEMA No. 2058; Isoamyl-benzoate; Benzoic acid, 3-methylbutyl ester; NSC 9284; 1-Butanol, 3-methyl-, 1-benzoate; 0AY72CK43K; benzoic acid 3-methylbutyl ester; NSC-9284; Isoamyl benzoate (natural); EINECS 202-334-4; BRN 1946447; UNII-0AY72CK43K; AI3-01966; Isoamyl=benzoate; so-Amyl benzoate; iso-amyl benzoate; 2-Dimethylaminoethylbenzoate (DMB); 1-Butanol, benzoate; Isopentyl alcohol, benzoate (6CI,8CI); DSSTox_CID_27185; DSSTox_RID_82181; DSSTox_GSID_47185; ISOAMYL BENZOATE [MI]; SCHEMBL132524; WLN: 1Y1&2OVR; ISOAMYL BENZOATE [FCC]; ISOAMYL BENZOATE [FHFI]; CHEMBL2260711; DTXSID8047185; FEMA 2058; NSC9284; CHEBI:179910; ZINC394936; 1-Butanol, 3-methyl-,1-benzoate; Benzoic acid-(3-methylbutyl) ester; Tox21_302461; BBL011533; MFCD00026515; STL146651; AKOS005720808; Isoamyl benzoate, >=98%, FCC, FG; CAS-94-46-2; NCGC00256869-01; AC-18094; AS-57016; B0071; CS-0154227; FT-0627319; BENZOIC ACID 1-(3-METHYL)BUTYL ESTER; E75850; A844963; Q27236554; 54846-63-8
	CAS	94-46-2
	PubChem CID	7193
	ChEMBL ID	CHEMBL2260711

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: Benzoic acid esters	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:	192.25	ALogp:	3.8
HBD:	0	HBA:	2
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	1
Heavy Atoms:	14	QED Weighted:	0.68

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.221	MDCK Permeability:	0.00003250
Pgp-inhibitor:	0.002	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.965

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.147	Plasma Protein Binding (PPB):	96.20%
Volume Distribution (VD):	1.519	Fu:	4.07%

ADMET: Metabolism

CYP1A2-inhibitor:	0.964	CYP1A2-substrate:	0.388
CYP2C19-inhibitor:	0.915	CYP2C19-substrate:	0.187
CYP2C9-inhibitor:	0.819	CYP2C9-substrate:	0.699
CYP2D6-inhibitor:	0.022	CYP2D6-substrate:	0.091
CYP3A4-inhibitor:	0.038	CYP3A4-substrate:	0.197

ADMET: Excretion

Clearance (CL):

12.198

Half-life (T1/2):

0.705

ADMET: Toxicity

hERG Blockers:	0.068	Human Hepatotoxicity (H-HT):	0.012
Drug-inuced Liver Injury (DILI):	0.351	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.011	Maximum Recommended Daily Dose:	0.009
Skin Sensitization:	0.591	Carcinogencity:	0.118
Eye Corrosion:	0.217	Eye Irritation:	0.991
Respiratory Toxicity:	0.102

*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
ENC000637		0.744			D0B7OD		0.481
ENC000175		0.628			D0X9RY		0.455
ENC001726		0.577			D0G1VX		0.433
ENC000174		0.558			D08MRN		0.403
ENC000214		0.500			D02YPG		0.385
ENC000651		0.500			D0P6UB		0.373
ENC000192		0.488			D0T3LF		0.367
ENC004815		0.472			D05BMG		0.367
ENC000216		0.460			D0R1CR		0.358
ENC000076		0.455			D0S7VO		0.348

*Note: the compound similarity was calculated by RDKIT.