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-Nitrobenzaldehyde
	Molecular Formula	C7H5NO3
	IUPAC Name*	4-nitrobenzaldehyde
	SMILES	C1=CC(=CC=C1C=O)[N+](=O)[O-]
	InChI	InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
	InChIKey	BXRFQSNOROATLV-UHFFFAOYSA-N
	Synonyms	4-nitrobenzaldehyde; 555-16-8; p-Nitrobenzaldehyde; Benzaldehyde, 4-nitro-; p-Formylnitrobenzene; Benzaldehyde, p-nitro-; 4-Nitro-benzaldehyde; p-nitro benzaldehyde; 4-FORMYLNITROBENZENE; 4-nitro benzaldehyde; para-nitrobenzaldehyde; MFCD00007346; NX859P8MB0; CHEBI:66926; NSC-6103; 4-Nitrobenzaldehydde; CCRIS 1675; NSC 6103; EINECS 209-084-5; AI3-52475; 4-nitrobenzaldhyde; paranitrobenzaldehyde; XXH; p-nitro-benzaldehyde; 4-nitrobenz aldehyde; p-nitrobenzenealdehyde; para-nitro benzaldehyde; Para Nitro Benzaldehyde; (4 nitrophenyl)methanone; 4NBZ; WLN: WNR DVH; 4-Nitrobenzaldehyde,(S); DSSTox_CID_2061; 4-Nitrobenzaldehyde, 98%; SCHEMBL1157; DSSTox_RID_76477; UNII-NX859P8MB0; DSSTox_GSID_22061; NITROBENZALDEHYDE, 4-; CCRIS-1675; CHEMBL164236; DTXSID5022061; NSC6103; ZINC164513; 4-NITROBENZENECARBOXALDEHYDE; ACT07089; BCP27111; STR00898; Tox21_202930; BBL011957; STK199266; 4-Nitrobenzaldehyde, p.a., 98.0%; AKOS000118887; CS-W007577; NCGC00260476-01; AC-27489; BP-11799; CAS-555-16-8; SY001417; DB-024132; FT-0619200; FT-0672749; N0559; EN300-18420; A15647; BENZALDEHYDE,4-NITRO MFC7 H5 N1 O3; D70831; 4-Nitrobenzaldehyde, purum, >=97.0% (HPLC); AB-131/40217801; 4-Nitrobenzaldehyde, Vetec(TM) reagent grade, 98%; J-515873; Q2816679; Z57772464; F2190-0630; 4-Nitrobenzaldehyde, for spectrophotometric det. of amino sugars, >=99.0%
	CAS	555-16-8
	PubChem CID	541
	ChEMBL ID	CHEMBL164236

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Nitrobenzenes Direct Parent: Nitrobenzaldehydes	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:	151.12	ALogp:	1.6
HBD:	0	HBA:	3
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	62.9	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.368

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.348	MDCK Permeability:	0.00024793
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.846	Plasma Protein Binding (PPB):	75.33%
Volume Distribution (VD):	0.829	Fu:	17.29%

ADMET: Metabolism

CYP1A2-inhibitor:	0.914	CYP1A2-substrate:	0.078
CYP2C19-inhibitor:	0.243	CYP2C19-substrate:	0.112
CYP2C9-inhibitor:	0.031	CYP2C9-substrate:	0.773
CYP2D6-inhibitor:	0.017	CYP2D6-substrate:	0.403
CYP3A4-inhibitor:	0.028	CYP3A4-substrate:	0.19

ADMET: Excretion

Clearance (CL):

4.508

Half-life (T1/2):

0.477

ADMET: Toxicity

hERG Blockers:	0.286	Human Hepatotoxicity (H-HT):	0.182
Drug-inuced Liver Injury (DILI):	0.22	AMES Toxicity:	0.982
Rat Oral Acute Toxicity:	0.061	Maximum Recommended Daily Dose:	0.071
Skin Sensitization:	0.921	Carcinogencity:	0.714
Eye Corrosion:	0.985	Eye Irritation:	0.995
Respiratory Toxicity:	0.976

*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
ENC000005		0.528			D0X6IU		0.361
ENC000026		0.463			D0I8DD		0.319
ENC000672		0.404			D0E9CD		0.304
ENC000122		0.361			D0J9ZR		0.299
ENC000793		0.361			D0T5WK		0.286
ENC000012		0.359			D0CP4E		0.278
ENC000414		0.341			D05HFY		0.275
ENC001381		0.340			D0W2NM		0.270
ENC001854		0.333			D0IE1E		0.259
ENC001676		0.313			D0Y7PG		0.254

*Note: the compound similarity was calculated by RDKIT.