Isopropyl Alcohol

Details

Top
Internal ID fdba883f-4a8f-4c65-ace6-c59b2144de87
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name propan-2-ol
SMILES (Canonical) CC(C)O
SMILES (Isomeric) CC(C)O
InChI InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
InChI Key KFZMGEQAYNKOFK-UHFFFAOYSA-N
Popularity 80,824 references in papers

Physical and Chemical Properties

Top
Molecular Formula C3H8O
Molecular Weight 60.10 g/mol
Exact Mass 60.057514874 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.39
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

Top
isopropanol
2-Propanol
Propan-2-ol
67-63-0
2-Hydroxypropane
Alkolave
Avantine
Hartosol
Dimethylcarbinol
i-Propanol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Isopropyl Alcohol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 - 0.6579 65.79%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5464 54.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9743 97.43%
OATP1B3 inhibitior + 0.9688 96.88%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9450 94.50%
P-glycoprotein inhibitior - 0.9865 98.65%
P-glycoprotein substrate - 0.9943 99.43%
CYP3A4 substrate - 0.8578 85.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7467 74.67%
CYP3A4 inhibition - 0.9764 97.64%
CYP2C9 inhibition - 0.9466 94.66%
CYP2C19 inhibition - 0.9267 92.67%
CYP2D6 inhibition - 0.9581 95.81%
CYP1A2 inhibition - 0.8634 86.34%
CYP2C8 inhibition - 0.9992 99.92%
CYP inhibitory promiscuity - 0.9490 94.90%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) + 0.6483 64.83%
Carcinogenicity (trinary) Non-required 0.7161 71.61%
Eye corrosion + 0.9930 99.30%
Eye irritation + 0.9921 99.21%
Skin irritation + 0.7849 78.49%
Skin corrosion - 0.5145 51.45%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8002 80.02%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.9436 94.36%
Respiratory toxicity - 0.8889 88.89%
Reproductive toxicity - 0.9444 94.44%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity + 0.5135 51.35%
Acute Oral Toxicity (c) IV 0.6145 61.45%
Estrogen receptor binding - 0.9504 95.04%
Androgen receptor binding - 0.9514 95.14%
Thyroid receptor binding - 0.8478 84.78%
Glucocorticoid receptor binding - 0.9165 91.65%
Aromatase binding - 0.9177 91.77%
PPAR gamma - 0.9017 90.17%
Honey bee toxicity - 0.9517 95.17%
Biodegradation + 0.9250 92.50%
Crustacea aquatic toxicity - 0.9300 93.00%
Fish aquatic toxicity - 0.8312 83.12%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 39810.7 nM
Potency
via CMAUP
CHEMBL1293235 P02545 Prelamin-A/C 1122 nM
Potency
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.67% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.26% 85.14%
CHEMBL2581 P07339 Cathepsin D 84.48% 98.95%

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.
Allium sativum
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera
Aquilaria sinensis

Cross-Links

Top
PubChem 3776
NPASS NPC163707
ChEMBL CHEMBL582