(1E,3S)-1-Iodo-(E)-1-octen-3-ol

Details

• Internal ID: 68b65466-d00b-469b-a9c6-4fc3ae3d4489
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (E,3S)-1-iodooct-1-en-3-ol
• SMILES (Canonical): CCCCCC(C=CI)O
• SMILES (Isomeric): CCCCC[C@@H](/C=C/I)O
• InChI: InChI=1S/C8H15IO/c1-2-3-4-5-8(10)6-7-9/h6-8,10H,2-5H2,1H3/b7-6+/t8-/m0/s1
• InChI Key: KQDYMAYUKUZGDA-CZEYKFRCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅IO
• Molecular Weight: 254.11 g/mol
• Exact Mass: 254.01676 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• (E,3S)-1-iodooct-1-en-3-ol
• (S)-1-Iodo-1-octene-3-ol
• SCHEMBL11194573
• SCHEMBL11700768
• (S,E)-1-Iodooct-1-en-3-ol
• (1E,3S)-1-Iodo-1-octene-3-ol
• CS-0438367

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.6929	69.29%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.3943	39.43%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.8989	89.89%
OATP1B3 inhibitior	+	0.8798	87.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9507	95.07%
P-glycoprotein inhibitior	-	0.9871	98.71%
P-glycoprotein substrate	-	0.9232	92.32%
CYP3A4 substrate	-	0.6623	66.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7181	71.81%
CYP3A4 inhibition	-	0.8417	84.17%
CYP2C9 inhibition	-	0.8544	85.44%
CYP2C19 inhibition	-	0.8223	82.23%
CYP2D6 inhibition	-	0.8971	89.71%
CYP1A2 inhibition	+	0.7660	76.60%
CYP2C8 inhibition	-	0.9393	93.93%
CYP inhibitory promiscuity	-	0.7073	70.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6413	64.13%
Carcinogenicity (trinary)	Non-required	0.6397	63.97%
Eye corrosion	+	0.5351	53.51%
Eye irritation	+	0.5858	58.58%
Skin irritation	+	0.8284	82.84%
Skin corrosion	+	0.5151	51.51%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6335	63.35%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5167	51.67%
skin sensitisation	+	0.9084	90.84%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.9014	90.14%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.5958	59.58%
Acute Oral Toxicity (c)	II	0.4659	46.59%
Estrogen receptor binding	-	0.8155	81.55%
Androgen receptor binding	-	0.8837	88.37%
Thyroid receptor binding	-	0.7374	73.74%
Glucocorticoid receptor binding	-	0.6724	67.24%
Aromatase binding	-	0.8681	86.81%
PPAR gamma	-	0.7023	70.23%
Honey bee toxicity	-	0.9876	98.76%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5299	52.99%
Fish aquatic toxicity	+	0.8329	83.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.01%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.97%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.17%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.42%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.38%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	88.31%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.49%	92.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.42%	91.81%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.96%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.38%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.94%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.54%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.48%	91.11%

Plants that contains it

• Arachis hypogaea

Cross-Links

• PubChem: 10988815
• NPASS: NPC143054