2,4-Dimethylbenzyl alcohol

Details

Top
Internal ID f77ca8e4-d091-4d46-9b91-3611d036f7ce
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzyl alcohols
IUPAC Name (2,4-dimethylphenyl)methanol
SMILES (Canonical) CC1=CC(=C(C=C1)CO)C
SMILES (Isomeric) CC1=CC(=C(C=C1)CO)C
InChI InChI=1S/C9H12O/c1-7-3-4-9(6-10)8(2)5-7/h3-5,10H,6H2,1-2H3
InChI Key QUIMJTKRVOBTQN-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C9H12O
Molecular Weight 136.19 g/mol
Exact Mass 136.088815002 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
2,4-DIMETHYLBENZYL ALCOHOL
(2,4-Dimethylphenyl)methanol
Benzenemethanol, 2,4-dimethyl-
(2,4-Dimethyl-phenyl)-methanol
2,4-dimethylbenzylalcohol
Benzyl alcohol, 2,4-dimethyl-
MFCD00004624
2,4-Dimethylbenzenemethanol
EINECS 240-393-8
AI3-21159
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 2,4-Dimethylbenzyl alcohol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.9322 93.22%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Mitochondria 0.5625 56.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9449 94.49%
OATP1B3 inhibitior + 0.9488 94.88%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8995 89.95%
P-glycoprotein inhibitior - 0.9792 97.92%
P-glycoprotein substrate - 0.9708 97.08%
CYP3A4 substrate - 0.7449 74.49%
CYP2C9 substrate - 0.8284 82.84%
CYP2D6 substrate - 0.7054 70.54%
CYP3A4 inhibition - 0.8983 89.83%
CYP2C9 inhibition - 0.9299 92.99%
CYP2C19 inhibition - 0.7737 77.37%
CYP2D6 inhibition - 0.9189 91.89%
CYP1A2 inhibition + 0.5653 56.53%
CYP2C8 inhibition - 0.9429 94.29%
CYP inhibitory promiscuity - 0.8078 80.78%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.7631 76.31%
Eye corrosion + 0.7990 79.90%
Eye irritation + 0.9847 98.47%
Skin irritation + 0.7685 76.85%
Skin corrosion - 0.7599 75.99%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6519 65.19%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5701 57.01%
skin sensitisation + 0.8659 86.59%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity - 0.7102 71.02%
Acute Oral Toxicity (c) III 0.7824 78.24%
Estrogen receptor binding - 0.9159 91.59%
Androgen receptor binding - 0.7522 75.22%
Thyroid receptor binding - 0.8928 89.28%
Glucocorticoid receptor binding - 0.9090 90.90%
Aromatase binding - 0.8458 84.58%
PPAR gamma - 0.9015 90.15%
Honey bee toxicity - 0.9840 98.40%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8766 87.66%

Targets

Top

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.27% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.44% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.21% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.12% 95.56%
CHEMBL4208 P20618 Proteasome component C5 83.36% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.65% 96.09%

Plants that contains it

Top
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.
Schisandra chinensis

Cross-Links

Top
PubChem 27809
NPASS NPC98319