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Npc142227

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 9e7244f4-d99b-4671-9879-821b402039aa
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenylpropanes
IUPAC Name ethane-1,2-diol;formaldehyde;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H22O.C2H6O2.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;3-1-2-4;1-2/h6-9,15H,10H2,1-5H3;3-4H,1-2H2;1H2
InChI Key GWJOFBXSBDVUMH-UHFFFAOYSA-N
Popularity 379 references in papers

Physical and Chemical Properties

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Molecular Formula C17H30O4
Molecular Weight 298.40 g/mol
Exact Mass 298.21440943 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 0.00
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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Npc142227
Tyloxapol, BioXtra
Tyloxapol, nonionic surfactant
AKOS024435251
PD038105
Tyloxapol, United States Pharmacopeia (USP) Reference Standard

2D Structure

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2D Structure of Npc142227

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9722 97.22%
Caco-2 + 0.8960 89.60%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8427 84.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8497 84.97%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8894 88.94%
P-glycoprotein inhibitior - 0.9497 94.97%
P-glycoprotein substrate - 0.8486 84.86%
CYP3A4 substrate - 0.6129 61.29%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.7260 72.60%
CYP3A4 inhibition - 0.5959 59.59%
CYP2C9 inhibition - 0.8886 88.86%
CYP2C19 inhibition - 0.8979 89.79%
CYP2D6 inhibition - 0.9314 93.14%
CYP1A2 inhibition - 0.8116 81.16%
CYP2C8 inhibition - 0.7181 71.81%
CYP inhibitory promiscuity - 0.9731 97.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6630 66.30%
Eye corrosion - 0.9673 96.73%
Eye irritation + 0.9516 95.16%
Skin irritation - 0.7576 75.76%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6906 69.06%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5410 54.10%
skin sensitisation - 0.5468 54.68%
Respiratory toxicity - 0.9222 92.22%
Reproductive toxicity - 0.7667 76.67%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.6914 69.14%
Acute Oral Toxicity (c) III 0.8027 80.27%
Estrogen receptor binding + 0.8457 84.57%
Androgen receptor binding + 0.7617 76.17%
Thyroid receptor binding - 0.5224 52.24%
Glucocorticoid receptor binding - 0.6828 68.28%
Aromatase binding + 0.6413 64.13%
PPAR gamma - 0.6965 69.65%
Honey bee toxicity - 0.9550 95.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.6888 68.88%

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 94.03% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.74% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.31% 96.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.67% 90.93%
CHEMBL3401 O75469 Pregnane X receptor 85.63% 94.73%

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 16219992
NPASS NPC142227