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	2-Methyl-1-butanol
	Molecular Formula	C5H12O
	IUPAC Name*	2-methylbutan-1-ol
	SMILES	CCC(C)CO
	InChI	InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
	InChIKey	QPRQEDXDYOZYLA-UHFFFAOYSA-N
	Synonyms	2-METHYL-1-BUTANOL; 2-Methylbutan-1-ol; 137-32-6; Active amyl alcohol; sec-Butylcarbinol; 1-Butanol, 2-methyl-; 2-Methylbutanol; DL-2-Methyl-1-butanol; 2-Methyl-n-butanol; 2-Methylbutyl alcohol; Primary active amyl alcohol; 2-Methyl butanol-1; Active primary amyl alcohol; dl-sec-Butyl carbinol; (+/-)-2-Methyl-1-butanol; Methyl-2-butan-1-ol; NSC 8431; sec-Butyl carbinol; (1)-2-Methylbutan-1-ol; CH3CH2CH(CH3)CH2OH; 7VTJ239ASU; L-2-Methyl-1-butanol; CHEBI:48945; NSC-8431; DSSTox_CID_7069; DSSTox_RID_78299; DSSTox_GSID_27069; 2-methyl butanol; (-)-2-methylbutanol; CAS-137-32-6; HSDB 5626; 2-Methyl-Butan-1-Ol; EINECS 205-289-9; EINECS 252-163-4; 34713-94-5; UNII-7VTJ239ASU; BRN 1718810; AI3-24190; CCRIS 8805; D-2-METHYL-1-BUTANOL; 2-methyl-butanol; ( inverted exclamation markA)-2-Methyl-1-butanol; MFCD00004743; DL-sec-Butylcarbinol; (-)2-methylbutanol; 2-methyl 1-butanol; Butanol, 2-methyl-; DL-2-METHYL-1-BUTANOL, PRACT; 3-Methyl iso-butanol; (+)-2-methylbutanol; Nat.L-2-Methylbutanol; EC 205-289-9; (RS)-2-methyl-1-butanol; 2-Methyl-(S)-1-Butanol; 4-01-00-01666 (Beilstein Handbook Reference); 2-Methyl-(2S)-1-Butanol; CHEMBL451923; DTXSID5027069; FEMA NO. 3998; 2-Methyl-1-butanol, >=99%; NSC8431; 2-METHYL-1-BUTANOL [MI]; WLN: Q1Y2 & 1; 2-Methyl-(.+/-.)-1-Butanol; 2-METHYL-1-BUTANOL [HSDB]; Tox21_201558; Tox21_303200; LMFA05000104; STL185573; 2-Methyl-1-butanol, >=99%, FG; AKOS009159118; 2-Methyl-1-butanol, analytical standard; 2-METHYL-1-BUTANOL,(+/-)-; NCGC00249069-01; NCGC00256976-01; NCGC00259107-01; 2-Methyl-1-butanol, natural, 99%, FG; DB-003288; FT-0605210; FT-0612896; FT-0691797; M0175; (+/-)-2-METHYL-1-BUTANOL [FHFI]; EN300-126214; Q209425; (+/-)-2-Methyl-1-butanol, >=98.0% (GC); J-510045; F0001-0469
	CAS	137-32-6
	PubChem CID	8723
	ChEMBL ID	CHEMBL451923

*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:	-4.177	MDCK Permeability:	0.00003280
Pgp-inhibitor:	0	Pgp-substrate:	0.034
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.993	Plasma Protein Binding (PPB):	31.04%
Volume Distribution (VD):	1.005	Fu:	71.16%

ADMET: Metabolism

CYP1A2-inhibitor:	0.359	CYP1A2-substrate:	0.737
CYP2C19-inhibitor:	0.035	CYP2C19-substrate:	0.727
CYP2C9-inhibitor:	0.017	CYP2C9-substrate:	0.207
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.26
CYP3A4-inhibitor:	0.009	CYP3A4-substrate:	0.23

ADMET: Excretion

Clearance (CL):

9.58

Half-life (T1/2):

0.803

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.028
Drug-inuced Liver Injury (DILI):	0.055	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.182	Maximum Recommended Daily Dose:	0.019
Skin Sensitization:	0.271	Carcinogencity:	0.189
Eye Corrosion:	0.903	Eye Irritation:	0.99
Respiratory Toxicity:	0.098

*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
ENC001474		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
ENC001138		0.357			D0A4JK		0.174

*Note: the compound similarity was calculated by RDKIT.