1-Butanol

Details

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Internal ID 127949b8-4cf5-4053-a198-56f744358ef4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
IUPAC Name butan-1-ol
SMILES (Canonical) CCCCO
SMILES (Isomeric) CCCCO
InChI InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
InChI Key LRHPLDYGYMQRHN-UHFFFAOYSA-N
Popularity 49,619 references in papers

Physical and Chemical Properties

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Molecular Formula C4H10O
Molecular Weight 74.12 g/mol
Exact Mass 74.073164938 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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butanol
Butan-1-ol
n-butanol
Butyl alcohol
71-36-3
n-butyl alcohol
1-hydroxybutane
Propylcarbinol
Butyl hydroxide
Methylolpropane
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 1-Butanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 + 0.8959 89.59%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.6829 68.29%
OATP2B1 inhibitior - 0.8619 86.19%
OATP1B1 inhibitior + 0.9143 91.43%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9464 94.64%
P-glycoprotein inhibitior - 0.9846 98.46%
P-glycoprotein substrate - 0.9555 95.55%
CYP3A4 substrate - 0.7905 79.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7296 72.96%
CYP3A4 inhibition - 0.9519 95.19%
CYP2C9 inhibition - 0.9197 91.97%
CYP2C19 inhibition - 0.9112 91.12%
CYP2D6 inhibition - 0.9353 93.53%
CYP1A2 inhibition - 0.5346 53.46%
CYP2C8 inhibition - 0.9794 97.94%
CYP inhibitory promiscuity - 0.9359 93.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.7129 71.29%
Eye corrosion + 0.9450 94.50%
Eye irritation + 0.9905 99.05%
Skin irritation + 0.8623 86.23%
Skin corrosion - 0.8536 85.36%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7181 71.81%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5288 52.88%
skin sensitisation + 0.5460 54.60%
Respiratory toxicity - 0.8444 84.44%
Reproductive toxicity - 0.9667 96.67%
Mitochondrial toxicity - 0.9375 93.75%
Nephrotoxicity + 0.6985 69.85%
Acute Oral Toxicity (c) III 0.8441 84.41%
Estrogen receptor binding - 0.9271 92.71%
Androgen receptor binding - 0.8942 89.42%
Thyroid receptor binding - 0.8742 87.42%
Glucocorticoid receptor binding - 0.8991 89.91%
Aromatase binding - 0.9276 92.76%
PPAR gamma - 0.9364 93.64%
Honey bee toxicity - 0.9968 99.68%
Biodegradation + 1.0000 100.00%
Crustacea aquatic toxicity - 0.8888 88.88%
Fish aquatic toxicity - 0.8114 81.14%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 39810.7 nM
Potency
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2885 P07451 Carbonic anhydrase III 92.50% 87.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.60% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.17% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.62% 97.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.97% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.72% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.24% 92.86%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.85% 96.95%

Cross-Links

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PubChem 263
NPASS NPC294703
ChEMBL CHEMBL14245