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	Benzyl Chloride
	Molecular Formula	C7H7Cl
	IUPAC Name*	chloromethylbenzene
	SMILES	C1=CC=C(C=C1)CCl
	InChI	InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
	InChIKey	KCXMKQUNVWSEMD-UHFFFAOYSA-N
	Synonyms	BENZYL CHLORIDE; (Chloromethyl)benzene; 100-44-7; Chloromethylbenzene; Benzylchloride; alpha-Chlorotoluene; Benzylchlorid; Tolyl chloride; Chlorophenylmethane; Chlorure de benzyle; alpha-Chlortoluol; Benzene, (chloromethyl)-; Benzene, chloromethyl-; a-Chlorotoluene; omega-Chlorotoluene; RCRA waste number P028; NCI-C06360; .alpha.-Chlorotoluene; Benzile (cloruro di); Benzyle (chlorure de); benzyl-chloride; Toluene, .alpha.-chloro-; NSC 8043; chloromethyl-benzene; .alpha.-Chlortoluol; Phenylmethyl chloride; .omega.-Chlorotoluene; CHEBI:615597; 83H19HW7K6; NSC-8043; Benzylchlorid [German]; Toluene, alpha-chloro-; alpha-Chlortoluol [German]; CCRIS 79; Chlorure de benzyle [French]; 1-chloromethylbenzene; HSDB 368; Toluene, ar-chloro-; Benzile (cloruro di) [Italian]; Benzyle (chlorure de) [French]; (Chloromethyl)-benzene; EINECS 202-853-6; UN1738; RCRA waste no. P028; benzyi chloride; benzyl choride; UNII-83H19HW7K6; AI3-15518; BnCl; alpha-chloro-toluene; Benzile(cloruro di); PhCH2Cl; Benzyle(chlorure de); 1-(chloromethyl)benzene; C6H5CH2Cl; DSSTox_CID_153; EC 202-853-6; TOLUENE,ALPHA-CHLORO; SCHEMBL7413; WLN: G1R; DSSTox_RID_75405; DSSTox_GSID_20153; BENZYL CHLORIDE [II]; BENZYL CHLORIDE [MI]; Benzyl chloride, unstabilized; Benzyl chloride, ReagentPlus,; BENZYL CHLORIDE [HSDB]; Benzene, (chloromethyl)- (VA; CHEMBL498878; Benzyl chloride, AR, >=99%; DTXSID0020153; BENZYL CHLORIDE [USP-RS]; NSC8043; ZINC1586371; Tox21_200266; MFCD00000889; AKOS000118784; UN 1738; Benzyl chloride [UN1738] [Poison]; NCGC00090818-01; NCGC00090818-02; NCGC00257820-01; CAS-100-44-7; Benzyl chloride, purum, >=99.0% (GC); DB-058434; B0412; Benzyl chloride, puriss., >=99.5% (GC); FT-0622815; FT-0662715; C19167; Q412260; Q-200697; BENZALKONIUM CHLORIDE IMPURITY C [EP IMPURITY]; Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive]; Benzyl chloride, ReagentPlus(R), 99%, contains <=1% propylene oxide as stabilizer; 9CL
	CAS	100-44-7
	PubChem CID	7503
	ChEMBL ID	CHEMBL498878

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzyl halides Direct Parent: Benzyl chlorides	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:	126.58	ALogp:	2.3
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	8	QED Weighted:	0.507

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.304	MDCK Permeability:	0.00003590
Pgp-inhibitor:	0	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.939	Plasma Protein Binding (PPB):	87.90%
Volume Distribution (VD):	2.353	Fu:	10.50%

ADMET: Metabolism

CYP1A2-inhibitor:	0.956	CYP1A2-substrate:	0.849
CYP2C19-inhibitor:	0.8	CYP2C19-substrate:	0.31
CYP2C9-inhibitor:	0.248	CYP2C9-substrate:	0.328
CYP2D6-inhibitor:	0.055	CYP2D6-substrate:	0.326
CYP3A4-inhibitor:	0.025	CYP3A4-substrate:	0.332

ADMET: Excretion

Clearance (CL):

10.364

Half-life (T1/2):

0.808

ADMET: Toxicity

hERG Blockers:	0.032	Human Hepatotoxicity (H-HT):	0.271
Drug-inuced Liver Injury (DILI):	0.529	AMES Toxicity:	0.232
Rat Oral Acute Toxicity:	0.08	Maximum Recommended Daily Dose:	0.034
Skin Sensitization:	0.91	Carcinogencity:	0.46
Eye Corrosion:	0.996	Eye Irritation:	0.996
Respiratory Toxicity:	0.971

*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
ENC000203		0.643			D05OIS		0.643
ENC000014		0.643			D05BMG		0.545
ENC000217		0.581			D0T3LF		0.545
ENC000128		0.581			D0P9AC		0.529
ENC000053		0.581			D0U0RZ		0.514
ENC000219		0.545			D0P6UB		0.500
ENC005854		0.545			D00DZN		0.500
ENC000218		0.545			D0G1OZ		0.474
ENC000054		0.545			D0R1CR		0.474
ENC000004		0.500			D0R0UJ		0.462

*Note: the compound similarity was calculated by RDKIT.