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	(S)-(-)-2-Methyl-1-butanol
	Molecular Formula	C5H12O
	IUPAC Name*	(2S)-2-methylbutan-1-ol
	SMILES	CC[C@H](C)CO
	InChI	InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
	InChIKey	QPRQEDXDYOZYLA-YFKPBYRVSA-N
	Synonyms	1565-80-6; (S)-(-)-2-Methyl-1-butanol; (2S)-2-methylbutan-1-ol; (S)-2-Methyl-1-butanol; (S)-2-Methylbutan-1-ol; 1-Butanol, 2-methyl-, (2S)-; 1-Butanol, 2-methyl-, (S)-; (S)-(-)-2-Methylbutanol; 2-Methyl-1-butanol, (-)-; (-)-2-methyl-1-butanol; (2S)-2-methyl-1-butanol; (S)-2-methylbutanol; II2QJB35IC; L-2-Methyl-1-butanol; (-)-2-methylbutanol; active-Amyl Alcohol; UNII-II2QJB35IC; (2S)-2-Methyl-Butan-1-Ol; EINECS 216-366-1; (s)-2-methylbutylalcohol; (S)-2-methylbutyl alcohol; (s)-2-methyl-butan-1-ol; 2-Methyl-1-butanol, (S)-; CHEBI:50625; (-)-(s)-2-methyl-1-butanol; DTXSID20883695; (S)-(-)-2-methylbutan-1-ol; ZINC2040993; MFCD00064299; (S)-(-)-2-Methylbutanol, 99%; D-(-)-2-METHYL-1-BUTANOL; AKOS024256629; CS-0139702; M0170; 2-METHYL-1-BUTANOL (-)-FORM [MI]; EN300-203697; W-108011; Q27122155; (S)-(-)-2-Methylbutanol, >=95.0% (sum of enantiomers, GC)
	CAS	1565-80-6
	PubChem CID	2723602
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Alcohols and polyols Direct Parent: Primary alcohols	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:	88.15	ALogp:	1.2
HBD:	1	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	0
Heavy Atoms:	6	QED Weighted:	0.541

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.219	MDCK Permeability:	0.00007250
Pgp-inhibitor:	0	Pgp-substrate:	0.037
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.031
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.956	Plasma Protein Binding (PPB):	17.62%
Volume Distribution (VD):	1.027	Fu:	79.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.376	CYP1A2-substrate:	0.678
CYP2C19-inhibitor:	0.038	CYP2C19-substrate:	0.592
CYP2C9-inhibitor:	0.016	CYP2C9-substrate:	0.184
CYP2D6-inhibitor:	0.016	CYP2D6-substrate:	0.234
CYP3A4-inhibitor:	0.007	CYP3A4-substrate:	0.198

ADMET: Excretion

Clearance (CL):

9.731

Half-life (T1/2):

0.81

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.076
Drug-inuced Liver Injury (DILI):	0.08	AMES Toxicity:	0.014
Rat Oral Acute Toxicity:	0.32	Maximum Recommended Daily Dose:	0.022
Skin Sensitization:	0.415	Carcinogencity:	0.57
Eye Corrosion:	0.969	Eye Irritation:	0.992
Respiratory Toxicity:	0.11

*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
ENC000307		1.000			D00AMQ		0.313
ENC000396		0.571			D0X2IE		0.250
ENC000182		0.500			D0ZK8H		0.250
ENC000147		0.444			D08QME		0.233
ENC000225		0.400			D0C1QZ		0.231
ENC001246		0.394			D0Y3KG		0.206
ENC000057		0.368			D00WUF		0.194
ENC001788		0.367			D02UDJ		0.185
ENC000600		0.364			D0K4MH		0.184
ENC000416		0.357			D0A4JK		0.174

*Note: the compound similarity was calculated by RDKIT.