8-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)octanoic acid

Details

• Internal ID: b5f14edc-c053-48e0-9576-6f81a92251e6
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: 8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid
• InChI: InChI=1S/C23H27NO4/c25-22(26)14-4-2-1-3-9-15-24-23(27)28-16-21-19-12-7-5-10-17(19)18-11-6-8-13-20(18)21/h5-8,10-13,21H,1-4,9,14-16H2,(H,24,27)(H,25,26)
• InChI Key: QZQXRZXYWVQWAY-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₇NO₄
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.19400834 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.95
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• N-Fmoc-8-aminooctanoic acid
• Fmoc-8-Aoc-OH
• Monascorubramin
• Monascamine
• Fmoc-8-aminooctanoic acid
• 8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic Acid
• Monascamin
• Monascorubramine
• 3627-51-8
• 8-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)octanoic acid
• Octanoic acid, 8-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-
• WQ3PS53E2U
• 8-(fmoc-amino)-octanoic acid
• MFCD00235890
• Fmoc-8-Aoc-OH;Fmoc-omega-aminocaprylic acid
• 8-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)octanoic acid
• Fmoc-Aoc(8)-OH
• UNII-WQ3PS53E2U
• 8-(Fmoc-amino)octanoic acid
• SCHEMBL178892
• N-Fmoc-8-amino-octanoic acid
• FMOC-8-AMINOCAPRYLICACID
• DTXSID90189813
• QZQXRZXYWVQWAY-UHFFFAOYSA-N
• AMY13591
• AKOS015917678
• CS-W009746
• Fmoc-8-Aoc-OH;Fmoc--aminocaprylic acid
• BP-28252
• DS-12296
• SY066242
• Fmoc-8-Aoc-OH, >=98.0% (HPLC)
• FT-0645529
• C72116
• EN300-650361
• A805578
• 8-(((9H-fluoren-9-yl)methoxy)carbonylamino)octanoic acid
• N-(9-FLUORENYLMETHYLOXYCARBONYL)-8-AMINO-OCTANOIC ACID
• 9a-Methyl-3-(1-oxooctyl)-6-(1-propenyl)furo(3,2-g)isoquinoline-2,9(7,9aH)-dione
• Furo(3,2-g)isoquinoline-2,9(7,9aH)-dione, 9a-methyl-3-octanoyl-6propenyl-
• (9AR)-9A-METHYL-3-(1-OXOOCTYL)-6-(1E)-1-PROPEN-1-YLFURO(3,2-G)ISOQUINOLINE-2,9(7H,9AH)-DIONE
• .DELTA.6(2H),.ALPHA.-ISOQUINOLINEACETIC ACID, 7,8-DIHYDRO-7-HYDROXY-7-METHYL-.ALPHA.-OCTANOYL-8-OXO-3-PROPENYL-, .GAMMA.-LACTONE
• delta6(2H),alpha-Isoquinolineacetic acid, 7,8-dihydro-7-hydroxy-7-methyl-alpha-octanoyl-8-oxo-3-propenyl-, gamma-lactone
• Furo(3,2-g)isoquinoline-2,9(7,9aH)-dione, 9a-methyl-3-(1-oxooctyl)-6-((1E)-1-propenyl)-, (9aR)-
• Furo(3,2-g)isoquinoline-2,9(7,9aH)-dione, 9a-methyl-3-(1-oxooctyl)-6-(1-propenyl)-, (r-(E))-
• FURO(3,2-G)ISOQUINOLINE-2,9(7H,9AH)-DIONE, 9A-METHYL-3-(1-OXOOCTYL)-6-(1E)-1-PROPEN-1-YL-, (9AR)-
• Octanoic acid, 8-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-; 8-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]octanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9578	95.78%
Caco-2	-	0.7999	79.99%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7876	78.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7843	78.43%
OATP1B3 inhibitior	+	0.9191	91.91%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7896	78.96%
BSEP inhibitior	+	0.9539	95.39%
P-glycoprotein inhibitior	+	0.6731	67.31%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5333	53.33%
CYP2C9 substrate	+	0.6241	62.41%
CYP2D6 substrate	-	0.7744	77.44%
CYP3A4 inhibition	-	0.8154	81.54%
CYP2C9 inhibition	-	0.9050	90.50%
CYP2C19 inhibition	-	0.7837	78.37%
CYP2D6 inhibition	-	0.8587	85.87%
CYP1A2 inhibition	-	0.5414	54.14%
CYP2C8 inhibition	+	0.4622	46.22%
CYP inhibitory promiscuity	-	0.5936	59.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6497	64.97%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9495	94.95%
Skin irritation	-	0.8454	84.54%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8575	85.75%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9278	92.78%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7028	70.28%
Acute Oral Toxicity (c)	III	0.6268	62.68%
Estrogen receptor binding	+	0.7034	70.34%
Androgen receptor binding	+	0.7404	74.04%
Thyroid receptor binding	+	0.5313	53.13%
Glucocorticoid receptor binding	-	0.5715	57.15%
Aromatase binding	+	0.5647	56.47%
PPAR gamma	+	0.6790	67.90%
Honey bee toxicity	-	0.9168	91.68%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9712	97.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.28%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.17%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	91.31%	83.82%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.59%	85.31%
CHEMBL221	P23219	Cyclooxygenase-1	88.43%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.17%	82.69%
CHEMBL5028	O14672	ADAM10	86.97%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.14%	100.00%
CHEMBL3891	P07384	Calpain 1	82.37%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.64%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 2756091
• LOTUS: LTS0155943
• wikiData: Q83062026