Isoamyl alcohol

Details

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Internal ID 57b500bf-026f-49e2-a3ce-c605541d6df6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
IUPAC Name 3-methylbutan-1-ol
SMILES (Canonical) CC(C)CCO
SMILES (Isomeric) CC(C)CCO
InChI InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
InChI Key PHTQWCKDNZKARW-UHFFFAOYSA-N
Popularity 13,029 references in papers

Physical and Chemical Properties

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Molecular Formula C5H12O
Molecular Weight 88.15 g/mol
Exact Mass 88.088815002 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.02
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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3-Methyl-1-butanol
Isopentyl alcohol
3-Methylbutan-1-ol
Isopentanol
123-51-3
3-Methylbutanol
1-Butanol, 3-methyl-
Isoamylol
Isobutylcarbinol
Iso-amylalkohol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Isoamyl alcohol

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 + 0.7446 74.46%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Lysosomes 0.6808 68.08%
OATP2B1 inhibitior - 0.8632 86.32%
OATP1B1 inhibitior + 0.9557 95.57%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9523 95.23%
P-glycoprotein inhibitior - 0.9836 98.36%
P-glycoprotein substrate - 0.9513 95.13%
CYP3A4 substrate - 0.7771 77.71%
CYP2C9 substrate - 0.8468 84.68%
CYP2D6 substrate - 0.7359 73.59%
CYP3A4 inhibition - 0.9714 97.14%
CYP2C9 inhibition - 0.9581 95.81%
CYP2C19 inhibition - 0.9398 93.98%
CYP2D6 inhibition - 0.9572 95.72%
CYP1A2 inhibition - 0.7957 79.57%
CYP2C8 inhibition - 0.9989 99.89%
CYP inhibitory promiscuity - 0.9721 97.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.7771 77.71%
Eye corrosion + 0.9799 97.99%
Eye irritation + 0.9960 99.60%
Skin irritation + 0.8963 89.63%
Skin corrosion - 0.7774 77.74%
Ames mutagenesis - 0.9900 99.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6781 67.81%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5939 59.39%
skin sensitisation + 0.7612 76.12%
Respiratory toxicity - 0.9000 90.00%
Reproductive toxicity - 0.9778 97.78%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity - 0.5862 58.62%
Acute Oral Toxicity (c) III 0.8422 84.22%
Estrogen receptor binding - 0.9437 94.37%
Androgen receptor binding - 0.9376 93.76%
Thyroid receptor binding - 0.8651 86.51%
Glucocorticoid receptor binding - 0.9368 93.68%
Aromatase binding - 0.9288 92.88%
PPAR gamma - 0.9517 95.17%
Honey bee toxicity - 0.9783 97.83%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.9700 97.00%
Fish aquatic toxicity - 0.8552 85.52%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.96% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 91.18% 87.45%
CHEMBL2581 P07339 Cathepsin D 87.12% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.55% 97.29%
CHEMBL1907 P15144 Aminopeptidase N 81.29% 93.31%

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.
Aizoon africanum
Alangium premnifolium
Alkanna cappadocica
Aloe africana
Aloe arborescens
Aloe ferox
Aloe spicata
Aloe vera
Ananas comosus
Angelica tarokoensis
Artemisia rupestris subsp. rupestris
Asarum canadense
Atalantia racemosa
Averrhoa carambola
Bombax ceiba
Buddleja cordata
Capsella bursa-pastoris
Capsicum annuum
Cicuta virosa
Citrullus lanatus
Cornus officinalis
Crambe tatarica
Dactylanthus taylorii
Daphne mezereum
Daphne odora
Diospyros eriantha
Diospyros ferrea
Elettaria cardamomum
Epimedium davidii
Erysimum odoratum
Etlingera elatior
Foeniculum vulgare
Fritillaria monantha
Frullania tamarisci
Globba variabilis
Gossypium herbaceum
Gossypium hirsutum
Heterotheca inuloides
Hippophae rhamnoides
Hoffmannia strigillosa
Humulus lupulus
Ilex amara
Isodon japonicus
Knightia excelsa
Lasiosiphon lampranthus
Leonurus glaucescens
Lepidium draba
Lycium barbarum
Lycium chinense
Mangifera indica
Medicago sativa
Micromeria pineolens
Millettia erythrocalyx
Musa × paradisiaca
Myrsine lancifolia
Olea europaea
Ononis vaginalis
Opuntia ficus-indica
Paeonia lactiflora
Persicaria bistorta
Phaseolus vulgaris
Phytolacca americana
Pittosporum tobira
Prunus domestica
Psidium guajava
Pteris semipinnata
Quercus petraea subsp. petraea
Rosa rugosa
Rosmarinus officinalis
Salacia madagascariensis
Salvia hispanica
Salvia pomifera
Saussurea lyrata
Scorzonera pseudodivaricata
Solanum acaule
Spondias mombin
Stenocereus griseus
Swertia delavayi
Syncarpia hillii
Theobroma cacao
Thymbra spicata
Trichosanthes kirilowii
Vaccinium macrocarpon
Vaccinium vitis-idaea
Vepris hiernii
Vismia jefensis
Vitis vinifera
Zanthoxylum bungeanum
Zanthoxylum schinifolium
Zea mays
Zingiber mioga
Zingiber officinale

Cross-Links

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PubChem 31260
NPASS NPC256186
LOTUS LTS0112297
wikiData Q223101