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-Methylpentanoic acid
	Molecular Formula	C6H12O2
	IUPAC Name*	4-methylpentanoic acid
	SMILES	CC(C)CCC(=O)O
	InChI	InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
	InChIKey	FGKJLKRYENPLQH-UHFFFAOYSA-N
	Synonyms	4-METHYLPENTANOIC ACID; 4-Methylvaleric acid; Isocaproic acid; 646-07-1; Isohexanoic acid; Pentanoic acid, 4-methyl-; Isobutylacetic acid; 4-methyl-pentanoic acid; Valeric acid, 4-methyl-; 4-METHYL VALERIC ACID; 4-Methyl-n-valeric acid; 4,4-Dimethylbutanoic acid; Isohexoic acid; FEMA No. 3463; 3-Methylbutane-1-carboxylic acid; NSC 4126; 4-methyl-Valeric acid; MFCD00002803; 4G4U8JA28T; CHEBI:74903; NSC-4126; Isohexanoate; Isohexoate; 4-Methylvalerate; 4-methyl-Valerate; 4-methyl-pentanoate; 4-methyl-n-valerate; 4,4-Dimethylbutanoate; 4MV; EINECS 211-464-0; BRN 1741912; UNII-4G4U8JA28T; AI3-04161; iso-caproic acid; 4-methyl pentanoic acid; 4,4-dimethylbutyric acid; bmse000625; 4-METHYLPENTANOICACID; SCHEMBL25603; 4-Methylvaleric acid, 99%; 4-02-00-00944 (Beilstein Handbook Reference); Butyl2,4-dichlorophenoxyacetate; WLN: QV2Y1&1; CHEMBL1230308; DTXSID8060951; NSC4126; HMS1732H05; ZINC391113; LMFA01020076; STL168053; 4-METHYLPENTANOIC ACID [FCC]; 4-METHYLPENTANOIC ACID [FHFI]; AKOS000121502; CS-W016598; DB03993; HY-W015882; 4-Methylvaleric Acid (Isocaproic Acid); LS-13180; SY001693; DB-003511; 4-Methylpentanoic acid, >=98%, FCC, FG; FT-0619146; M0457; M0750; S6278; EN300-16604; C21399; J-515800; Q19597905; Z56347204
	CAS	646-07-1
	PubChem CID	12587
	ChEMBL ID	CHEMBL1230308

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acids and conjugate Direct Parent: Methyl-branched fatty aci	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:	116.16	ALogp:	1.4
HBD:	1	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	8	QED Weighted:	0.612

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.638	MDCK Permeability:	0.00010853
Pgp-inhibitor:	0.001	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.836	Plasma Protein Binding (PPB):	63.06%
Volume Distribution (VD):	0.247	Fu:	36.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.041	CYP1A2-substrate:	0.117
CYP2C19-inhibitor:	0.02	CYP2C19-substrate:	0.496
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.963
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.175
CYP3A4-inhibitor:	0.007	CYP3A4-substrate:	0.067

ADMET: Excretion

Clearance (CL):

6.74

Half-life (T1/2):

0.806

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.113
Drug-inuced Liver Injury (DILI):	0.116	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.191	Maximum Recommended Daily Dose:	0.017
Skin Sensitization:	0.233	Carcinogencity:	0.144
Eye Corrosion:	0.98	Eye Irritation:	0.989
Respiratory Toxicity:	0.06

*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
ENC000351		0.542			D0R3QY		0.433
ENC000600		0.458			D00WUF		0.412
ENC000018		0.458			D00ENY		0.406
ENC000149		0.435			D0EP8X		0.357
ENC000603		0.433			D06VNK		0.333
ENC001015		0.400			D0Z0MG		0.325
ENC000231		0.400			D09PUL		0.320
ENC000677		0.400			D0Y3KG		0.314
ENC000227		0.394			D08QGD		0.308
ENC000685		0.387			D0Y7ZD		0.303

*Note: the compound similarity was calculated by RDKIT.