N--isoleucine

Details

• Internal ID: 059e8f44-8246-46bb-af75-56ddaedc733f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
• IUPAC Name: (2S,3R)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid
• InChI: InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13-,14+,17+/m1/s1
• InChI Key: IBZYPBGPOGJMBF-ICNXKNSPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉NO₄
• Molecular Weight: 323.40 g/mol
• Exact Mass: 323.20965841 g/mol
• Topological Polar Surface Area (TPSA): 83.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8817	88.17%
Caco-2	-	0.6446	64.46%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7931	79.31%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8648	86.48%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8322	83.22%
BSEP inhibitior	-	0.7056	70.56%
P-glycoprotein inhibitior	-	0.7963	79.63%
P-glycoprotein substrate	-	0.6175	61.75%
CYP3A4 substrate	+	0.5128	51.28%
CYP2C9 substrate	+	0.5994	59.94%
CYP2D6 substrate	-	0.8750	87.50%
CYP3A4 inhibition	-	0.8157	81.57%
CYP2C9 inhibition	-	0.8517	85.17%
CYP2C19 inhibition	-	0.8459	84.59%
CYP2D6 inhibition	-	0.9005	90.05%
CYP1A2 inhibition	-	0.8880	88.80%
CYP2C8 inhibition	-	0.8996	89.96%
CYP inhibitory promiscuity	-	0.9307	93.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6588	65.88%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9901	99.01%
Skin irritation	-	0.7918	79.18%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6007	60.07%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6821	68.21%
skin sensitisation	-	0.9152	91.52%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6417	64.17%
Acute Oral Toxicity (c)	III	0.6424	64.24%
Estrogen receptor binding	+	0.5457	54.57%
Androgen receptor binding	-	0.5507	55.07%
Thyroid receptor binding	-	0.6333	63.33%
Glucocorticoid receptor binding	-	0.6277	62.77%
Aromatase binding	-	0.6127	61.27%
PPAR gamma	-	0.6506	65.06%
Honey bee toxicity	-	0.9434	94.34%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9114	91.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.35%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.13%	95.56%
CHEMBL4072	P07858	Cathepsin B	90.93%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.91%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.44%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.35%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.17%	96.47%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.52%	89.34%
CHEMBL2514	O95665	Neurotensin receptor 2	83.37%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.03%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.90%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.80%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.35%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.11%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586384
• LOTUS: LTS0211070
• wikiData: Q77505327