1-Aminocyclopropane-1-carboxylic acid

Details

• Internal ID: 6568b43c-6b5e-480b-937b-bce9941a7e67
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 1-aminocyclopropane-1-carboxylic acid
• InChI: InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
• InChI Key: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
• Popularity: 4,859 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₇NO₂
• Molecular Weight: 101.10 g/mol
• Exact Mass: 101.047678466 g/mol
• Topological Polar Surface Area (TPSA): 63.30 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -0.44
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 22059-21-8
• 1-Aminocyclopropane-1-carboxylic acid
• Cyclopropanecarboxylic acid, 1-amino-
• alpha-Aminocyclopropane carboxylic acid
• 1-aminocyclopropane-1-carboxylate
• 1-Aminocyclopropane carboxylic acid
• 3K9EJ633GL
• NSC-98430
• DTXSID9039577
• CHEBI:18053
• 1-azaniumylcyclopropane-1-carboxylate
• ACC acid
• RefChem:429423
• DTXCID7019577
• 606-917-8
• acpc
• 1-Amino-1-cyclopropanecarboxylic acid
• MFCD00009944
• 1-Amino-1-carboxycyclopropane
• ACC
• AMINOCYCLOPROPANECARBOXYLIC ACID
• alpha-Aminocyclopropanecarboxylic acid
• CB 1703
• .alpha.-Aminocyclopropane carboxylic acid
• 1-Amino-Cyclopropanecarboxylic Acid
• 1AC
• Carboxycyclopropylamine
• H-ACPC-OH
• NSC 98430
• 1-amino-cyclopropane-1-carboxylic acid
• BRN 2076413
• Spectrum_001270
• SpecPlus_000710
• Spectrum2_001475
• Spectrum3_001515
• Spectrum4_000771
• Spectrum5_001755
• Lopac-A-0430
• Biomol-NT_000194
• UNII-3K9EJ633GL
• Lopac0_000072
• SCHEMBL61082
• BSPBio_003189
• KBioGR_001182
• KBioSS_001750
• DivK1c_006806
• SPECTRUM1502130
• SPBio_001429
• BPBio1_001220
• CHEMBL265325
• CPD-68
• orb1302592
• SCHEMBL3967053
• SCHEMBL12230939
• Aminocyclopropane Carboxylic Acid
• KBio1_001750
• KBio2_001750
• KBio2_004318
• KBio2_006886
• KBio3_002689
• 1y20
• 1-aminocyclopropane-carboxylic acid
• CS-B0091
• NSC98430
• BBL100145
• CCG-39213
• EBC-04372
• s3119
• SBB065741
• STL511733
• AKOS005145951
• 1-amino-1-cyclopropane-carboxylic acid
• 1-aminocyclopropanecarboxylic acid;ACPC
• AC-2698
• DB02085
• FA10789
• MSK166312-100W
• PB23174
• PS-9319
• SDCCGSBI-0050060.P003
• 1-Aminocyclopropane-1-1-carboxylic acid
• NCGC00015029-01
• NCGC00015029-02
• NCGC00015029-03
• NCGC00015029-04
• NCGC00015029-05
• NCGC00015029-06
• NCGC00015029-09
• NCGC00095936-01
• NCGC00162058-01
• NCGC00163267-01
• NCGC00163267-02
• HY-30004
• SY002598
• 1-Aminocyclopropanecarboxylic acid (NIST)
• DB-005667
• A1178
• NS00027038
• 1-Aminocyclopropane-2233-d4-carboxylic Acid
• EN300-57568
• 1-aminocyclopropanecarboxylic acid;Cbz-ACPC-OH
• C01234
• AB00053185-06
• 1-Aminocyclopropanecarboxylic acid, >=98% (TLC)
• 4-14-00-00973 (Beilstein Handbook Reference)
• F043411
• Q409061
• A1-00274
• 2F84F3AA-827E-4F75-B104-156AADCFADAC
• BRD-K66465025-001-05-1
• F8889-0699
• 1-Aminocyclopropane-1-carboxylic Acid - CAS 22059-21-8
• 1-Aminocyclopropanecarboxylic acid Solution in Water, 100ug/mL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	-	0.6700	67.00%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.7005	70.05%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9775	97.75%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9415	94.15%
P-glycoprotein inhibitior	-	0.9914	99.14%
P-glycoprotein substrate	-	0.9910	99.10%
CYP3A4 substrate	-	0.7581	75.81%
CYP2C9 substrate	+	0.5892	58.92%
CYP2D6 substrate	-	0.7657	76.57%
CYP3A4 inhibition	-	0.9305	93.05%
CYP2C9 inhibition	-	0.9399	93.99%
CYP2C19 inhibition	-	0.9418	94.18%
CYP2D6 inhibition	-	0.9683	96.83%
CYP1A2 inhibition	-	0.9265	92.65%
CYP2C8 inhibition	-	0.9881	98.81%
CYP inhibitory promiscuity	-	0.9888	98.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6695	66.95%
Eye corrosion	-	0.9750	97.50%
Eye irritation	+	0.8356	83.56%
Skin irritation	-	0.6385	63.85%
Skin corrosion	+	0.5139	51.39%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8586	85.86%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.7053	70.53%
skin sensitisation	-	0.8774	87.74%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5135	51.35%
Acute Oral Toxicity (c)	II	0.5337	53.37%
Estrogen receptor binding	-	0.9455	94.55%
Androgen receptor binding	-	0.8300	83.00%
Thyroid receptor binding	-	0.8679	86.79%
Glucocorticoid receptor binding	-	0.9231	92.31%
Aromatase binding	-	0.9381	93.81%
PPAR gamma	-	0.8825	88.25%
Honey bee toxicity	-	0.9680	96.80%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.8810	88.10%

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	90.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.13%	94.45%
CHEMBL233	P35372	Mu opioid receptor	85.39%	97.93%
CHEMBL221	P23219	Cyclooxygenase-1	84.58%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.96%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 535
• LOTUS: LTS0272878
• wikiData: Q409061