(2R)-2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-6-hydroxy-6-methylheptanoic acid

Details

• Internal ID: 8f31e29e-6768-429d-95ac-8798003992bf
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (2R)-2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-6-hydroxy-6-methylheptanoic acid
• SMILES (Canonical): CC(C)(CCCC(C1CN=C(N1)N)C(=O)O)O
• SMILES (Isomeric): CC(C)(CCC[C@H]([C@@H]1CN=C(N1)N)C(=O)O)O
• InChI: InChI=1S/C11H21N3O3/c1-11(2,17)5-3-4-7(9(15)16)8-6-13-10(12)14-8/h7-8,17H,3-6H2,1-2H3,(H,15,16)(H3,12,13,14)/t7-,8+/m1/s1
• InChI Key: GBSCWVANWSJNOB-SFYZADRCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁N₃O₃
• Molecular Weight: 243.30 g/mol
• Exact Mass: 243.15829154 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.09
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9402	94.02%
Caco-2	-	0.6085	60.85%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4646	46.46%
OATP2B1 inhibitior	-	0.8455	84.55%
OATP1B1 inhibitior	+	0.9420	94.20%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9555	95.55%
P-glycoprotein inhibitior	-	0.9659	96.59%
P-glycoprotein substrate	+	0.5096	50.96%
CYP3A4 substrate	-	0.5233	52.33%
CYP2C9 substrate	+	0.6200	62.00%
CYP2D6 substrate	-	0.8650	86.50%
CYP3A4 inhibition	-	0.9646	96.46%
CYP2C9 inhibition	-	0.8646	86.46%
CYP2C19 inhibition	-	0.8599	85.99%
CYP2D6 inhibition	-	0.8337	83.37%
CYP1A2 inhibition	-	0.8760	87.60%
CYP2C8 inhibition	-	0.9225	92.25%
CYP inhibitory promiscuity	-	0.9870	98.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6099	60.99%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.9823	98.23%
Skin irritation	-	0.7514	75.14%
Skin corrosion	-	0.8958	89.58%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7212	72.12%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5074	50.74%
skin sensitisation	-	0.7867	78.67%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7535	75.35%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.9077	90.77%
Acute Oral Toxicity (c)	III	0.6136	61.36%
Estrogen receptor binding	-	0.7197	71.97%
Androgen receptor binding	-	0.7411	74.11%
Thyroid receptor binding	+	0.6078	60.78%
Glucocorticoid receptor binding	+	0.5575	55.75%
Aromatase binding	-	0.6360	63.60%
PPAR gamma	-	0.6286	62.86%
Honey bee toxicity	-	0.9611	96.11%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.4641	46.41%

Targets

Proven Targets:

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	98.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.94%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.56%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.74%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.11%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.96%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.75%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.35%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.06%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.95%	90.71%

Plants that contains it

• Plumbago zeylanica

Cross-Links

• PubChem: 71746629
• NPASS: NPC304454