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	Benzaldehyde dimethyl acetal
	Molecular Formula	C9H12O2
	IUPAC Name*	dimethoxymethylbenzene
	SMILES	COC(C1=CC=CC=C1)OC
	InChI	InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
	InChIKey	HEVMDQBCAHEHDY-UHFFFAOYSA-N
	Synonyms	Benzaldehyde dimethyl acetal; 1125-88-8; (dimethoxymethyl)benzene; Dimethoxymethylbenzene; alpha,alpha-Dimethoxytoluene; Dimethoxyphenylmethane; benzaldehydedimethylacetal; BENZENE, (DIMETHOXYMETHYL)-; Dimethoxymethyl-benzene; BENZALDEHYDE DIMETHYLACETAL; Benzaldehyde, dimethyl acetal; FEMA No. 2128; Benzene, dimethoxymethyl-; .alpha.,.alpha.-Dimethoxytoluene; W6T83K35CA; NSC-286137; Toluene, alpha,alpha-dimethoxy-; EINECS 214-413-0; MFCD00008491; Benzaldehyde dimethyl acetal (natural); NSC 286137; BRN 2044501; UNII-W6T83K35CA; AI3-36125; benzylidene acetal; dimethoxy-methyl-benzene; PhCH(OMe)2; (dimethoxymethyl)-Benzene; 1-(dimethoxymethyl)benzene; PHENYLDIMETHOXYMETHANE; SCHEMBL26689; alpha,alpha-Dimethoxy-Toluene; 4-07-00-00513 (Beilstein Handbook Reference); DTXSID5061538; FEMA 2128; CHEBI:179257; ZINC389865; Benzaldehyde dimethyl acetal, 95%; Benzaldehyde dimethyl acetal, 99%; BCP19759; CS-Z0014; STR01232; NSC286137; Toluene, .alpha.,.alpha.-dimethoxy-; AKOS009031613; .ALPHA.-METHOXYBENZYL METHYL ETHER; BENZALDEHYDE DIMETHYL ACETAL [FHFI]; Benzaldehyde dimethyl acetal, >=98%, FG; DB-022538; B1197; FT-0606129; EN300-20477; D70174; Benzaldehyde dimethyl acetal, analytical standard; A802609; J-002798; Benzaldehyde dimethyl acetal, purum, >=98.0% (GC); Q27292413; F0001-0273; 6-ethyl-2,4-dioxo-3-propionyl-3,4-dihydro-2H-pyran-5-carboxylic acid
	CAS	1125-88-8
	PubChem CID	62375
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzylethers Direct Parent: Benzylethers	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:	152.19	ALogp:	1.6
HBD:	0	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	18.5	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.62

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.138	MDCK Permeability:	0.00006310
Pgp-inhibitor:	0.003	Pgp-substrate:	0.198
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.827	Plasma Protein Binding (PPB):	55.11%
Volume Distribution (VD):	2.791	Fu:	33.91%

ADMET: Metabolism

CYP1A2-inhibitor:	0.062	CYP1A2-substrate:	0.651
CYP2C19-inhibitor:	0.059	CYP2C19-substrate:	0.809
CYP2C9-inhibitor:	0.032	CYP2C9-substrate:	0.047
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.254
CYP3A4-inhibitor:	0.008	CYP3A4-substrate:	0.364

ADMET: Excretion

Clearance (CL):

6.673

Half-life (T1/2):

0.241

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.045
Drug-inuced Liver Injury (DILI):	0.27	AMES Toxicity:	0.045
Rat Oral Acute Toxicity:	0.049	Maximum Recommended Daily Dose:	0.027
Skin Sensitization:	0.368	Carcinogencity:	0.453
Eye Corrosion:	0.694	Eye Irritation:	0.995
Respiratory Toxicity:	0.02

*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
ENC000191		0.556			D0LG8E		0.455
ENC000207		0.459			D00HHS		0.455
ENC001960		0.452			D0P6UB		0.378
ENC001934		0.452			D0T3LF		0.372
ENC000173		0.439			D05BMG		0.372
ENC000064		0.417			D02PPN		0.356
ENC000174		0.405			D0U0RZ		0.356
ENC001033		0.396			D05OIS		0.350
ENC000203		0.385			D02QCD		0.350
ENC000052		0.378			D05KON		0.345

*Note: the compound similarity was calculated by RDKIT.