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	Phthalic acid
	Molecular Formula	C8H6O4
	IUPAC Name*	phthalic acid
	SMILES	C1=CC=C(C(=C1)C(=O)O)C(=O)O
	InChI	InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
	InChIKey	XNGIFLGASWRNHJ-UHFFFAOYSA-N
	Synonyms	phthalic acid; 88-99-3; 1,2-benzenedicarboxylic acid; o-phthalic acid; benzene-1,2-dicarboxylic acid; Pathalic acid; o-dicarboxybenzene; o-benzenedicarboxylic acid; Acide phtalique; PHTHALICACID; Kyselina ftalova; ortho-phthalic acid; Orthophthalic acid; MFCD00002467; Sunftal 20; CHEMBL1045; 6O7F7IX66E; CHEBI:29069; NSC-5348; Benzene-1,2-dicarboxylic Acid (Phthalic Acid); Acide phtalique [French]; Kyselina ftalova [Czech]; CCRIS 1446; HSDB 1339; NSC 5348; EINECS 201-873-2; BRN 0608199; UNII-6O7F7IX66E; Alizarinate; Naphthalinate; Phthalinate; Alizarinic acid; Phthalinic acid; Pathalc acd; AI3-02409; Naphthalinic acid; o-Carboxybenzoate; 4kww; phthalsäure; o-Carboxybenzoic acid; o-Benzenedicarboxylate; 1,2-benzenedioic acid; Phthalic acid, ~99%; WLN: QVR BVQ; Phthalate standard for IC; DSSTox_CID_1484; Phthalic acid, 99.5%; bmse000391; EC 201-873-2; PHTHALIC ACID [MI]; SCHEMBL1808; DSSTox_RID_76178; DSSTox_GSID_21484; PHTHALIC ACID [HSDB]; 4-09-00-03167 (Beilstein Handbook Reference); MLS002152931; PHTHALIC ACID [USP-RS]; DTXSID8021484; ZINC90750; NSC5348; HMS3039E17; HMS3604J03; Phthalic acid, analytical standard; BCP15370; HY-I0508; STR06656; Phthalic acid, reagent grade, 98%; Tox21_200915; BDBM50080272; PHTHALIC ACID [USP IMPURITY]; s6215; STL168879; AKOS000118898; DB02746; CAS-88-99-3; NCGC00090869-01; NCGC00090869-02; NCGC00258469-01; Phthalic acid, ACS reagent, >=99.5%; AC-14464; BP-21159; SMR001224528; CS-0009407; FLUORESCEIN IMPURITY B [EP IMPURITY]; FT-0622644; FT-0673874; P0287; Phthalic acid, SAJ first grade, >=99.0%; EN300-17992; Phthalic acid, SAJ special grade, >=99.0%; C01606; Phthalic acid, Vetec(TM) reagent grade, 98%; Phthalic acid, puriss. p.a., >=99.5% (T); AB-131/40237186; Q423876; FLUORESCEIN SODIUM IMPURITY B [EP IMPURITY]; J-523870; Z57127456; F3110-2832; Phthalic acid, European Pharmacopoeia (EP) Reference Standard; Phthalic acid, United States Pharmacopeia (USP) Reference Standard
	CAS	88-99-3
	PubChem CID	1017
	ChEMBL ID	CHEMBL1045

*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: Benzoic acids	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:	166.13	ALogp:	0.7
HBD:	2	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	74.6	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.698

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.74	MDCK Permeability:	0.00001020
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.071	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.897

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.399	Plasma Protein Binding (PPB):	53.42%
Volume Distribution (VD):	0.204	Fu:	34.12%

ADMET: Metabolism

CYP1A2-inhibitor:	0.039	CYP1A2-substrate:	0.043
CYP2C19-inhibitor:	0.043	CYP2C19-substrate:	0.039
CYP2C9-inhibitor:	0.111	CYP2C9-substrate:	0.058
CYP2D6-inhibitor:	0.037	CYP2D6-substrate:	0.055
CYP3A4-inhibitor:	0.022	CYP3A4-substrate:	0.025

ADMET: Excretion

Clearance (CL):

1.376

Half-life (T1/2):

0.91

ADMET: Toxicity

hERG Blockers:	0.108	Human Hepatotoxicity (H-HT):	0.361
Drug-inuced Liver Injury (DILI):	0.88	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.111	Maximum Recommended Daily Dose:	0.002
Skin Sensitization:	0.374	Carcinogencity:	0.01
Eye Corrosion:	0.02	Eye Irritation:	0.995
Respiratory Toxicity:	0.219

*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
ENC000684		0.591			D07HBX		0.595
ENC000073		0.558			D0GY5Z		0.558
ENC000301		0.551			D0N3UL		0.500
ENC001356		0.458			D0Y0JH		0.466
ENC000299		0.458			D0F5ZM		0.423
ENC000348		0.455			D0G2MH		0.392
ENC000202		0.455			D0C4YC		0.356
ENC003916		0.453			D01WJL		0.356
ENC000544		0.450			D00KRE		0.353
ENC000108		0.439			D05FTJ		0.344

*Note: the compound similarity was calculated by RDKIT.