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-Isopropylbenzaldehyde
	Molecular Formula	C10H12O
	IUPAC Name*	4-propan-2-ylbenzaldehyde
	SMILES	CC(C)C1=CC=C(C=C1)C=O
	InChI	InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
	InChIKey	WTWBUQJHJGUZCY-UHFFFAOYSA-N
	Synonyms	4-isopropylbenzaldehyde; cuminaldehyde; 122-03-2; cuminic aldehyde; cumaldehyde; cuminal; p-cumic aldehyde; Cumic aldehyde; Benzaldehyde, 4-(1-methylethyl)-; Cuminyl aldehyde; p-Isopropylbenzenecarboxaldehyde; P-ISOPROPYLBENZALDEHYDE; 4-(1-Methylethyl)benzaldehyde; Benzaldehyde, p-isopropyl-; p-Cuminic aldehyde; P-isopropyl benzaldehyde; 4-(Propan-2-Yl)Benzaldehyde; 4-propan-2-ylbenzaldehyde; 4-Isopropylbenzenecarboxylate; FEMA No. 2341; 4-Isopropyl-benzaldehyde; NSC 4886; MFCD00006953; CHEMBL161577; CHEBI:28671; O0893NC35F; NSC-4886; 4-(Methylethyl)benzaldehyde; EINECS 204-516-9; BRN 0636547; Cuminadlehyde; Cuminaldehyd; Cumal; Cumin aldehyde; UNII-O0893NC35F; AI3-01853; 4-iPr-Benzaldehyde; 4isopropylbenzaldehyde; Cuminaldehyde, 98%; 4-i-propylbenzaldehyde; p-iso-Propylbenzaldehyde; p-isopropyl-Benzaldehyde; 4(isopropyl)benzaldehyde; 4-isopropyl benzaldehyde; 4-(isopropyl)benzaldehyde; DSSTox_CID_1974; p-Isopropylbenzaldehyde, f; 4(2-propyl)-benzaldehyde; CUMINALDEHYDE [MI]; bmse000508; EC 204-516-9; CUMINALDEHYDE [FHFI]; DSSTox_RID_76435; DSSTox_GSID_21974; SCHEMBL87226; 4-07-00-00723 (Beilstein Handbook Reference); p-(1-methylethyl)benzaldehyde; 4-Isopropylphenylcarboxaldehyde; CUMINIC ALDEHYDE [FCC]; (4-isopropyl-phenyl)-methanone; DTXSID9021974; WLN: VHR DY1 & 1; NSC4886; Cuminaldehyde, analytical standard; ZINC968248; HY-Y0790; Cuminaldehyde, >=98%, FCC, FG; Tox21_300712; BDBM50139366; s5089; STL194065; AKOS000119738; AC-2430; CCG-266191; Cuminal p-(1-methylethyl)benzaldehyde; NCGC00248148-01; NCGC00257518-01; AS-12957; CAS-122-03-2; DB-041645; CS-0015770; FT-0624115; I0168; EN300-19901; C06577; D70801; A804831; Q419952; W-108440; F2190-0632; Z104476006
	CAS	122-03-2
	PubChem CID	326
	ChEMBL ID	CHEMBL161577

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Monoterpenoids Direct Parent: Aromatic monoterpenoids	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:	148.2	ALogp:	2.7
HBD:	0	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.587

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.363	MDCK Permeability:	0.00002480
Pgp-inhibitor:	0	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.966	Plasma Protein Binding (PPB):	88.64%
Volume Distribution (VD):	1.177	Fu:	10.92%

ADMET: Metabolism

CYP1A2-inhibitor:	0.966	CYP1A2-substrate:	0.52
CYP2C19-inhibitor:	0.582	CYP2C19-substrate:	0.513
CYP2C9-inhibitor:	0.287	CYP2C9-substrate:	0.621
CYP2D6-inhibitor:	0.078	CYP2D6-substrate:	0.304
CYP3A4-inhibitor:	0.04	CYP3A4-substrate:	0.416

ADMET: Excretion

Clearance (CL):

2.727

Half-life (T1/2):

0.345

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.019
Drug-inuced Liver Injury (DILI):	0.094	AMES Toxicity:	0.023
Rat Oral Acute Toxicity:	0.024	Maximum Recommended Daily Dose:	0.041
Skin Sensitization:	0.153	Carcinogencity:	0.248
Eye Corrosion:	0.958	Eye Irritation:	0.994
Respiratory Toxicity:	0.961

*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
ENC000199		0.583			D0R1QE		0.373
ENC001121		0.545			D06YPU		0.353
ENC000005		0.528			D0E9CD		0.333
ENC000672		0.467			D04VMT		0.322
ENC000034		0.463			D0DJ1B		0.283
ENC000191		0.410			D01AJY		0.283
ENC000368		0.390			D06GIP		0.283
ENC000414		0.375			D0YQ5L		0.278
ENC000347		0.372			D08GYO		0.276
ENC000098		0.365			D0W1RY		0.271

*Note: the compound similarity was calculated by RDKIT.