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-Methoxybenzyl alcohol
	Molecular Formula	C8H10O2
	IUPAC Name*	(4-methoxyphenyl)methanol
	SMILES	COC1=CC=C(C=C1)CO
	InChI	InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
	InChIKey	MSHFRERJPWKJFX-UHFFFAOYSA-N
	Synonyms	4-METHOXYBENZYL ALCOHOL; (4-Methoxyphenyl)methanol; 105-13-5; Anise alcohol; Anisyl alcohol; p-Methoxybenzyl alcohol; p-Anisyl alcohol; Benzenemethanol, 4-methoxy-; Anisic alcohol; p-Anisol alcohol; 4-Methoxybenzenemethanol; Benzyl alcohol, p-methoxy-; Anis alcohol; 4-Methoxybenzylalcohol; FEMA No. 2099; 4-Anisylalcohol; NSC 2151; p-methoxy-benzyl alcohol; MFCD00004653; (4-methoxyphenyl)-methanol; (4-Methoxy-phenyl)-methanol; 7N6XGV3U49; BENZENEMETHANOL,AR-METHOXY-; NSC-2151; 4-METHOXY-[7-13C]-BENZYL ALCOHOL; Anisalcohol, p-; DSSTox_CID_24357; [4-(methyloxy)phenyl]methanol; Anisyl alcohol (natural); (4-(METHYLOXY)PHENYL)METHANOL; CCRIS 5111; EINECS 203-273-6; METHOXYBENZYLALCOHOL; BRN 0636654; UNII-7N6XGV3U49; Anisalkohol; p-anisalcohol; AI3-01170; para-anisyl alcohol; JandaJel(TM)-Wang; p-methoxybenzylalcohol; 4-methoxyphenylmethanol; 4-methoxy-benzylalcohol; 4-methoxylbenzyl alcohol; 4-methyoxybenzyl alcohol; 4-methoxy-benzenemethanol; 4-methoxy-benzyl alcohol; 4-(Hydroxymethyl)anisole; para-methoxybenzyl alcohol; bmse010025; EC 203-273-6; ANISE ALCOHOL [MI]; DSSTox_RID_80166; DSSTox_RID_82376; 4-methoxyphenylmethyl alcohol; DSSTox_GSID_44357; DSSTox_GSID_47486; SCHEMBL27329; WLN: Q1R DO1; (4-Methoxyphenyl)methanol #; ANISE ALCOHOL [INCI]; ANISYL ALCOHOL [FCC]; 4-06-00-05909 (Beilstein Handbook Reference); ANISYL ALCOHOL [FHFI]; 4-Methoxybenzyl alcohol, 98%; CHEMBL294431; DTXSID6044357; FEMA 2099; PARA METHOXYBENZYL ALCOHOL; NSC2151; 1-methoxy-4-hydroxymethyl-benzene; CHEBI:193647; ZINC388232; BCP26725; STR00774; Tox21_301115; Tox21_302521; BBL027471; STL146342; Anisyl alcohol, >=98%, FCC, FG; AKOS000249369; Anisyl alcohol, natural, >=98%, FG; CS-W016493; PB47798; PS-4037; NCGC00248292-01; NCGC00255015-01; NCGC00256684-01; CAS-105-13-5; CAS-1331-81-3; DB-003500; 4-Methoxybenzyl alcohol, analytical standard; AM20020146; FT-0618922; FT-0671160; M0107; EN300-16200; Anisyl alcohol 1000 microg/mL in Acetonitrile; D77792; Q548873; J-501422; Z54603098; F0001-0102; JandaJel(TM)-Wang, 100-200 mesh, extent of labeling: 1.0 mmol/g loading, 2 % cross-linked
	CAS	105-13-5
	PubChem CID	7738
	ChEMBL ID	CHEMBL294431

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzyl alcohols Direct Parent: Benzyl alcohols	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:	138.16	ALogp:	1.1
HBD:	1	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	29.5	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.673

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.242	MDCK Permeability:	0.00001980
Pgp-inhibitor:	0	Pgp-substrate:	0.034
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.015

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.796	Plasma Protein Binding (PPB):	55.98%
Volume Distribution (VD):	1.154	Fu:	33.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.852	CYP1A2-substrate:	0.934
CYP2C19-inhibitor:	0.547	CYP2C19-substrate:	0.749
CYP2C9-inhibitor:	0.051	CYP2C9-substrate:	0.736
CYP2D6-inhibitor:	0.299	CYP2D6-substrate:	0.897
CYP3A4-inhibitor:	0.048	CYP3A4-substrate:	0.512

ADMET: Excretion

Clearance (CL):

9.561

Half-life (T1/2):

0.832

ADMET: Toxicity

hERG Blockers:	0.072	Human Hepatotoxicity (H-HT):	0.064
Drug-inuced Liver Injury (DILI):	0.213	AMES Toxicity:	0.031
Rat Oral Acute Toxicity:	0.025	Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.534	Carcinogencity:	0.495
Eye Corrosion:	0.056	Eye Irritation:	0.99
Respiratory Toxicity:	0.041

*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
ENC000310		0.639			D05OIS		0.378
ENC000318		0.606			D02HXS		0.377
ENC000638		0.590			D0W1RY		0.372
ENC000221		0.559			D05CKR		0.357
ENC002242		0.524			D02DPU		0.352
ENC005495		0.523			D0I2MK		0.350
ENC001338		0.488			D08JZS		0.343
ENC000201		0.487			D0P1UX		0.333
ENC001460		0.475			D01UXC		0.333
ENC000740		0.474			D0B3QM		0.327

*Note: the compound similarity was calculated by RDKIT.