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N-(2-hydroxy-3-phenylpropyl)acetamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 43af39d2-8ed1-4b14-95e3-a7451924cd0f
Taxonomy Benzenoids > Benzene and substituted derivatives
IUPAC Name N-(2-hydroxy-3-phenylpropyl)acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H15NO2/c1-9(13)12-8-11(14)7-10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3,(H,12,13)
InChI Key GTYZRIDUNYQIFH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H15NO2
Molecular Weight 193.24 g/mol
Exact Mass 193.110278721 g/mol
Topological Polar Surface Area (TPSA) 49.30 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.73
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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F6200-0990
AKOS024537862
VU0536308-1
136693-82-8

2D Structure

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2D Structure of N-(2-hydroxy-3-phenylpropyl)acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 + 0.9427 94.27%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7304 73.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9505 95.05%
OATP1B3 inhibitior + 0.9531 95.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8329 83.29%
P-glycoprotein inhibitior - 0.9782 97.82%
P-glycoprotein substrate - 0.7906 79.06%
CYP3A4 substrate - 0.6723 67.23%
CYP2C9 substrate + 0.5733 57.33%
CYP2D6 substrate - 0.7761 77.61%
CYP3A4 inhibition - 0.8670 86.70%
CYP2C9 inhibition - 0.8457 84.57%
CYP2C19 inhibition - 0.7811 78.11%
CYP2D6 inhibition - 0.8110 81.10%
CYP1A2 inhibition - 0.7172 71.72%
CYP2C8 inhibition - 0.9750 97.50%
CYP inhibitory promiscuity - 0.9231 92.31%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7813 78.13%
Carcinogenicity (trinary) Non-required 0.7350 73.50%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.8411 84.11%
Skin irritation - 0.7855 78.55%
Skin corrosion - 0.9715 97.15%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5281 52.81%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5054 50.54%
skin sensitisation - 0.8854 88.54%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5814 58.14%
Acute Oral Toxicity (c) III 0.7522 75.22%
Estrogen receptor binding - 0.8517 85.17%
Androgen receptor binding - 0.8387 83.87%
Thyroid receptor binding - 0.7072 70.72%
Glucocorticoid receptor binding - 0.8986 89.86%
Aromatase binding - 0.6489 64.89%
PPAR gamma - 0.8077 80.77%
Honey bee toxicity - 0.9729 97.29%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity - 0.8974 89.74%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.03% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.31% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.49% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 89.07% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.69% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.45% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.37% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.11% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.08% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 15094684
LOTUS LTS0101491
wikiData Q105019722