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	Benzamide
	Molecular Formula	C7H7NO
	IUPAC Name*	benzamide
	SMILES	C1=CC=C(C=C1)C(=O)N
	InChI	InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
	InChIKey	KXDAEFPNCMNJSK-UHFFFAOYSA-N
	Synonyms	Benzamide; 55-21-0; Benzoylamide; Benzoic acid amide; Phenylcarboxyamide; Phenylcarboxamide; Benzenecarboxamide; Amid kyseliny benzoove; Amid kyseliny benzoove [Czech]; NSC 3114; Phenyl Carboxyamide; BENZOIC ACID,AMIDE; MFCD00007968; CHEMBL267373; CHEBI:28179; NSC-3114; 55738-52-8; 6X80438640; CCRIS 4594; HSDB 6360; EINECS 200-227-7; benzeneamide; benzimide; BRN 0385876; phenylamide; N-benzoylamine; benzoyl nitrogen; AI3-01031; benzene carboxamide; benzene-carboxamide; Benzamide, 99%; UNII-6X80438640; BENZAMIDE [MI]; BENZAMIDE [HSDB]; WLN: ZVR; benzene carboximidoic acid; PhC(O)NH2; Lopac-B-2009; DSSTox_CID_1709; bmse000668; PhC(=O)NH2; DSSTox_RID_76288; DSSTox_GSID_21709; Lopac0_000160; SCHEMBL16352; 4-09-00-00725 (Beilstein Handbook Reference); benzamide (ACD/Name 4.0); MLS000069472; Benzamide, p.a., 98.0%; DTXSID0021709; NSC3114; HMS2231M11; HMS3260O22; HMS3371I16; HMS3885L18; ZINC152996; CS-Z0019; HY-Z0283; Tox21_200621; Tox21_500160; BDBM50106187; s4715; STK069333; AKOS000118773; CCG-204255; LP00160; SDCCGSBI-0050148.P002; CAS-55-21-0; Benzamide, purum, >=98.0% (HPLC); NCGC00015142-01; NCGC00015142-02; NCGC00015142-03; NCGC00015142-04; NCGC00015142-05; NCGC00015142-06; NCGC00015142-07; NCGC00091355-01; NCGC00091355-02; NCGC00091355-03; NCGC00258175-01; NCGC00260845-01; BP-21224; DS-17194; SMR000059089; SY047098; Benzamide, Vetec(TM) reagent grade, 98%; B0012; B0220; B1418; EU-0100160; FT-0622630; FT-0622631; EN300-15618; B 2009; Benzamide, purified by sublimation, >=99.5%; C09815; D70176; A830526; Q417731; SR-01000075601; SR-01000075601-1; Z33546506; Benzamide, zone-refined, purified by sublimation, 99.9%; F3145-2903; Sulfabenzamide\|Sulfabenzid\|Sulfabenzide\|Sulfabenzoylamide\|N-Sulfamylbenzamide
	CAS	55-21-0
	PubChem CID	2331
	ChEMBL ID	CHEMBL267373

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: Benzamides	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:	121.14	ALogp:	0.6
HBD:	1	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	43.1	Aromatic Rings:	1
Heavy Atoms:	9	QED Weighted:	0.596

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.596	MDCK Permeability:	0.00003810
Pgp-inhibitor:	0.038	Pgp-substrate:	0.947
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.773

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.998	Plasma Protein Binding (PPB):	67.70%
Volume Distribution (VD):	1.182	Fu:	47.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0.668	CYP1A2-substrate:	0.288
CYP2C19-inhibitor:	0.074	CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.023	CYP2C9-substrate:	0.133
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.28
CYP3A4-inhibitor:	0.008	CYP3A4-substrate:	0.169

ADMET: Excretion

Clearance (CL):

8.588

Half-life (T1/2):

0.413

ADMET: Toxicity

hERG Blockers:	0.102	Human Hepatotoxicity (H-HT):	0.071
Drug-inuced Liver Injury (DILI):	0.736	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.04	Maximum Recommended Daily Dose:	0.01
Skin Sensitization:	0.175	Carcinogencity:	0.113
Eye Corrosion:	0.016	Eye Irritation:	0.988
Respiratory Toxicity:	0.061

*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
ENC000192		0.667			D0X9RY		0.667
ENC000013		0.667			D07ONP		0.452
ENC000651		0.618			D0R1CR		0.450
ENC000174		0.606			D01ZJK		0.436
ENC005854		0.559			D0B7OD		0.435
ENC000219		0.559			D05OIS		0.412
ENC000175		0.556			D0P2GK		0.395
ENC000637		0.488			D05BMG		0.395
ENC001049		0.486			D0H0HJ		0.395
ENC000108		0.486			D0T3LF		0.395

*Note: the compound similarity was calculated by RDKIT.