2-Nonanol

Details

• Internal ID: f7f72d7a-f256-4904-9f95-27579a511fd6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: nonan-2-ol
• SMILES (Canonical): CCCCCCCC(C)O
• SMILES (Isomeric): CCCCCCCC(C)O
• InChI: InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3
• InChI Key: NGDNVOAEIVQRFH-UHFFFAOYSA-N
• Popularity: 277 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₂₀O
• Molecular Weight: 144.25 g/mol
• Exact Mass: 144.151415257 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• NONAN-2-OL
• 628-99-9
• 1-Methyl-1-octanol
• 2-Nonyl Alcohol
• Methyl heptyl carbinol
• Heptylmethylcarbinol
• Heptyl methyl carbinol
• Methylheptylcarbinol
• n-Nonan-2-ol
• FEMA No. 3315
• Nonanol-(2)
• 2-Nonanol (natural)
• (R)-()-2-Nonanol
• (S)-(+)-2-Nonanol
• UNII-292T5234DX
• CHEBI:78304
• NSC 9481
• NSC-9481
• EINECS 211-065-1
• MFCD00004593
• 292T5234DX
• AI3-37210
• 2-hydroxynonane
• 1-Octanol, methyl-
• (R)-(-)-2-Nonanol
• 70419-07-7
• NSC9481
• 2-Nonanol, 99%
• DL-NONAN-2-OL
• 2-NONANOL [FHFI]
• 2-Nonanol, >=97%
• SCHEMBL162308
• CHEMBL454517
• (+/-)-2-NONANOL
• FEMA 3315
• DTXSID60862323
• LMFA05000619
• AKOS009157271
• SB83909
• AS-56260
• CS-0319684
• FT-0626937
• FT-0770586
• FT-0771718
• N0334
• D97855
• A868320
• Q4596913

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.8937	89.37%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4494	44.94%
OATP2B1 inhibitior	-	0.8418	84.18%
OATP1B1 inhibitior	+	0.9594	95.94%
OATP1B3 inhibitior	+	0.9044	90.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9456	94.56%
P-glycoprotein inhibitior	-	0.9779	97.79%
P-glycoprotein substrate	-	0.9129	91.29%
CYP3A4 substrate	-	0.6934	69.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6625	66.25%
CYP3A4 inhibition	-	0.9496	94.96%
CYP2C9 inhibition	-	0.8890	88.90%
CYP2C19 inhibition	-	0.9274	92.74%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	+	0.6301	63.01%
CYP2C8 inhibition	-	0.9887	98.87%
CYP inhibitory promiscuity	-	0.8578	85.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.7457	74.57%
Eye corrosion	+	0.8508	85.08%
Eye irritation	+	0.9829	98.29%
Skin irritation	+	0.5439	54.39%
Skin corrosion	-	0.9046	90.46%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6365	63.65%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5508	55.08%
skin sensitisation	+	0.9584	95.84%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.8409	84.09%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8149	81.49%
Estrogen receptor binding	-	0.9387	93.87%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.6701	67.01%
Glucocorticoid receptor binding	-	0.8886	88.86%
Aromatase binding	-	0.9355	93.55%
PPAR gamma	-	0.8760	87.60%
Honey bee toxicity	-	0.9910	99.10%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5213	52.13%
Fish aquatic toxicity	+	0.7676	76.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.02%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.67%	92.86%
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	93.08%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.09%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.86%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.85%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.24%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.65%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.06%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.65%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	84.89%	93.31%
CHEMBL230	P35354	Cyclooxygenase-2	83.63%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	82.44%	97.79%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.70%	90.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.50%	96.47%
CHEMBL299	P17252	Protein kinase C alpha	80.06%	98.03%

Plants that contains it

• Arum maculatum
• Camellia sinensis
• Curcuma kwangsiensis
• Curcuma longa
• Curcuma phaeocaulis
• Curcuma trichosantha
• Curcuma wenyujin
• Curcuma zedoaria
• Etlingera elatior
• Humulus lupulus
• Ophrys sphegodes
• Pelargonium endlicherianum
• Ruta angustifolia
• Ruta graveolens
• Syzygium aromaticum
• Vitis vinifera
• Zea mays
• Zingiber mioga
• Zingiber officinale

Cross-Links

• PubChem: 12367
• NPASS: NPC1748
• LOTUS: LTS0264829
• wikiData: Q4596913