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-(Diethylamino)benzaldehyde
	Molecular Formula	C11H15NO
	IUPAC Name*	4-(diethylamino)benzaldehyde
	SMILES	CCN(CC)C1=CC=C(C=C1)C=O
	InChI	InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
	InChIKey	MNFZZNNFORDXSV-UHFFFAOYSA-N
	Synonyms	4-(Diethylamino)benzaldehyde; 4-Diethylaminobenzaldehyde; 120-21-8; Benzaldehyde, 4-(diethylamino)-; p-(Diethylamino)benzaldehyde; p-Formyl-N,N-diethylaniline; Benzaldehyde, p-(diethylamino)-; 4-(N,N-Diethylamino)benzaldehyde; NSC 8782; p-DIETHYLAMINOBENZALDEHYDE; CHEBI:86194; S640XWL10H; CHEMBL3416563; NSC-8782; 4-(Diethylamino)-Benzaldehyde; p-N,N-diethylaminobenzaldehyde; EINECS 204-377-4; UNII-S640XWL10H; N,N-Diethyl-4-formylaniline; AI3-05886; MFCD00003382; p-Diethylaminobenzaldhyde; DSSTox_CID_1963; p-diethylamino benzaldehyde; p-diethylamino-benzaldehyde; 4-diethylamino benzaldehyde; 4-diethylamino-benzaldehyde; DSSTox_GSID_21963; 4-(diethylamino) benzaldehyde; SCHEMBL195135; 4-N,N-Diethylamino benzaldehyde; DTXSID0021963; 4-Diethylaminobenzaldehyde, 99%; NSC8782; 4-(N,N-diethyl)aminobenzaldehyde; BENZALDEHYDE,4-DIETHYLAMINO; ZINC157147; 4-FORMYL-N,N-DIETHYLANILINE; DIETHYLAMINOBENZALDEHYDE, P-; Tox21_303895; BDBM50076742; STK187548; AKOS000118909; CS-W017361; HY-W016645; PS-6119; SB66335; P-(N,N-DIETHYLAMINO)BENZALDEHYDE; 4-(N,N-DIETHYLAMINE)BENZALDEHYDE; NCGC00357151-01; BP-21432; CAS-120-21-8; DB-041543; D0463; FT-0618338; EN300-18276; A804467; W-108483; Q27158973; Z57772436; F2190-0606
	CAS	120-21-8
	PubChem CID	67114
	ChEMBL ID	CHEMBL3416563

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoyl derivatives Direct Parent: Benzoyl derivatives	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:	177.24	ALogp:	2.5
HBD:	0	HBA:	2
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.3	Aromatic Rings:	1
Heavy Atoms:	13	QED Weighted:	0.659

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.303	MDCK Permeability:	0.00001740
Pgp-inhibitor:	0	Pgp-substrate:	0.012
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.541	Plasma Protein Binding (PPB):	78.52%
Volume Distribution (VD):	1.467	Fu:	16.49%

ADMET: Metabolism

CYP1A2-inhibitor:	0.966	CYP1A2-substrate:	0.841
CYP2C19-inhibitor:	0.608	CYP2C19-substrate:	0.325
CYP2C9-inhibitor:	0.122	CYP2C9-substrate:	0.351
CYP2D6-inhibitor:	0.068	CYP2D6-substrate:	0.306
CYP3A4-inhibitor:	0.028	CYP3A4-substrate:	0.171

ADMET: Excretion

Clearance (CL):

7.763

Half-life (T1/2):

0.509

ADMET: Toxicity

hERG Blockers:	0.073	Human Hepatotoxicity (H-HT):	0.033
Drug-inuced Liver Injury (DILI):	0.407	AMES Toxicity:	0.385
Rat Oral Acute Toxicity:	0.162	Maximum Recommended Daily Dose:	0.078
Skin Sensitization:	0.57	Carcinogencity:	0.673
Eye Corrosion:	0.949	Eye Irritation:	0.995
Respiratory Toxicity:	0.966

*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
ENC000026		0.467			D0U5SI		0.317
ENC000005		0.452			D0TZ1G		0.317
ENC001393		0.407			D0L4JT		0.302
ENC000034		0.404			D0E9CD		0.294
ENC000222		0.333			D0B7OD		0.283
ENC000414		0.326			D02WAB		0.281
ENC001578		0.322			D00FGO		0.275
ENC001347		0.320			D0V8QT		0.271
ENC001460		0.314			D0T3NY		0.262
ENC000012		0.311			D0X4RN		0.262

*Note: the compound similarity was calculated by RDKIT.