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	Isopropyl Palmitate
	Molecular Formula	C19H38O2
	IUPAC Name*	propan-2-yl hexadecanoate
	SMILES	CCCCCCCCCCCCCCCC(=O)OC(C)C
	InChI	InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3
	InChIKey	XUGNVMKQXJXZCD-UHFFFAOYSA-N
	Synonyms	ISOPROPYL PALMITATE; 142-91-6; Isopropyl hexadecanoate; Hexadecanoic acid, 1-methylethyl ester; Isopalm; Deltyl prime; Wickenol 111; Deltyl; Emerest 2316; Isopal; Propal; Tegester isopalm; Ja-fa ippkessco; Sinnoester PIT; Crodamol IPP; Plymouth IPP; Starfol IPP; Unimate IPP; Kessco IPP; Emcol-IP; Isopropyl n-hexadecanoate; Stepan D-70; Palmitic acid, isopropyl ester; Nikkol IPP; Estol 103; Usaf ke-5; 1-Methylethyl hexadecanoate; JA-FA Ipp; Kessco isopropyl palmitate; propan-2-yl hexadecanoate; Hexadecanoic acid, isopropyl ester; Hariol ipp; Tegosoft P; Liponate IPP; Lexol IPP; NSC 69169; Palmitic Acid Isopropyl Ester; 2-propyl hexadecanoate; Estol 1517; Isopropyl palmitate (NF); Isopropyl palmitate [NF]; NSC-69169; 8CRQ2TH63M; CHEBI:84262; Isopropyl ester of hexadecanoic acid; NCGC00164128-01; WE(2:0(1Me)/16:0); DSSTox_CID_7104; DSSTox_RID_78312; DSSTox_GSID_27104; CAS-142-91-6; HSDB 2647; EINECS 205-571-1; MFCD00008993; UNII-8CRQ2TH63M; BRN 1786567; AI3-05733; iso-propylpalmitate; isopropyl-palmitate; palmitic acid isopropyl; Radia 7200; EC 205-571-1; 1-methylethyl hexandecanoate; SCHEMBL7743; Palmitic acid-isopropyl ester; 4-02-00-01167 (Beilstein Handbook Reference); Isopropyl palmitate, >=90%; CHEMBL139055; IPP 90; DTXSID9027104; ISOPROPYL PALMITATE [II]; Hexadecanoic acid isopropyl ester; ISOPROPYL PALMITATE [HSDB]; ISOPROPYL PALMITATE [INCI]; WLN: 15VOY1 & 1; ISOPROPYL PALMITATE [VANDF]; ISOPROPYL PALMITATE [MART.]; NSC69169; ZINC8214589; Tox21_112085; Tox21_202558; ISOPROPYL PALMITATE [USP-RS]; ISOPROPYL PALMITATE [WHO-DD]; LMFA07010675; AKOS015902011; Tox21_112085_1; ISOPROPYL PALMITATE [EP IMPURITY]; NCGC00164128-02; NCGC00260107-01; BS-15396; Hexadecanoic acidisopropyl n-hexadecanoate; ISOPROPYL PALMITATE [EP MONOGRAPH]; Isopropyl palmitate, technical grade, 90%; DB-042654; FT-0631830; P0005; 1-Methylethyl ester1-methylethyl hexandecanoate; D04632; A885074; SR-01000944752; J-007718; Q2631777; SR-01000944752-1; Isopropyl hexadecanoate, European Pharmacopoeia (EP) Reference Standard; Isopropyl palmitate, United States Pharmacopeia (USP) Reference Standard; Isopropyl palmitate, Pharmaceutical Secondary Standard; Certified Reference Material
	CAS	142-91-6
	PubChem CID	8907
	ChEMBL ID	CHEMBL139055

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acid esters Direct Parent: Fatty acid esters	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:	298.5	ALogp:	8.2
HBD:	0	HBA:	2
Rotatable Bonds:	16	Lipinski's rule of five:	Rejected
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	21	QED Weighted:	0.258

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.745	MDCK Permeability:	0.00001550
Pgp-inhibitor:	0.016	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.001	20% Bioavailability (F20%):	0.901
30% Bioavailability (F30%):	0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.16	Plasma Protein Binding (PPB):	97.71%
Volume Distribution (VD):	2.274	Fu:	1.84%

ADMET: Metabolism

CYP1A2-inhibitor:	0.227	CYP1A2-substrate:	0.18
CYP2C19-inhibitor:	0.358	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.167	CYP2C9-substrate:	0.958
CYP2D6-inhibitor:	0.057	CYP2D6-substrate:	0.009
CYP3A4-inhibitor:	0.228	CYP3A4-substrate:	0.06

ADMET: Excretion

Clearance (CL):

5.162

Half-life (T1/2):

0.237

ADMET: Toxicity

hERG Blockers:	0.106	Human Hepatotoxicity (H-HT):	0.022
Drug-inuced Liver Injury (DILI):	0.383	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.02	Maximum Recommended Daily Dose:	0.015
Skin Sensitization:	0.954	Carcinogencity:	0.063
Eye Corrosion:	0.978	Eye Irritation:	0.966
Respiratory Toxicity:	0.834

*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
ENC000247		0.898			D07ILQ		0.630
ENC000271		0.794			D0Z5SM		0.548
ENC000496		0.758			D00FGR		0.506
ENC000419		0.758			D00AOJ		0.482
ENC000560		0.746			D05ATI		0.472
ENC000848		0.735			D0O1PH		0.471
ENC000280		0.725			D00MLW		0.444
ENC000575		0.725			D0T9TJ		0.427
ENC000873		0.722			D0H2YX		0.420
ENC000489		0.719			D0P1RL		0.398

*Note: the compound similarity was calculated by RDKIT.