(1S,2R,3R)-2-carbamoyl-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate

Details

• Internal ID: b21eee21-df5f-438b-ab01-e780294b5f74
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Cyclopropanecarboxylic acids and derivatives > Cyclopropanecarboxylic acids
• IUPAC Name: (1S,2R,3R)-2-carbamoyl-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate
• SMILES (Canonical): C[N+](C)(C)CC1C(C1C(=O)[O-])C(=O)N
• SMILES (Isomeric): C[N+](C)(C)C[C@@H]1[C@H]([C@H]1C(=O)[O-])C(=O)N
• InChI: InChI=1S/C9H16N2O3/c1-11(2,3)4-5-6(8(10)12)7(5)9(13)14/h5-7H,4H2,1-3H3,(H2-,10,12,13,14)/t5-,6-,7+/m1/s1
• InChI Key: CDTNEFRBOKCSEE-QYNIQEEDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆N₂O₃
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.11609238 g/mol
• Topological Polar Surface Area (TPSA): 83.20 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -2.21
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9430	94.30%
Caco-2	-	0.8218	82.18%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4917	49.17%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9753	97.53%
P-glycoprotein inhibitior	-	0.9447	94.47%
P-glycoprotein substrate	-	0.8845	88.45%
CYP3A4 substrate	-	0.6136	61.36%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.8485	84.85%
CYP3A4 inhibition	-	0.8703	87.03%
CYP2C9 inhibition	-	0.8904	89.04%
CYP2C19 inhibition	-	0.8708	87.08%
CYP2D6 inhibition	-	0.9008	90.08%
CYP1A2 inhibition	-	0.8788	87.88%
CYP2C8 inhibition	-	0.9534	95.34%
CYP inhibitory promiscuity	-	0.9742	97.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6449	64.49%
Carcinogenicity (trinary)	Non-required	0.6461	64.61%
Eye corrosion	-	0.9301	93.01%
Eye irritation	+	0.6162	61.62%
Skin irritation	-	0.7392	73.92%
Skin corrosion	-	0.8998	89.98%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7806	78.06%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8934	89.34%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7448	74.48%
Acute Oral Toxicity (c)	III	0.5571	55.71%
Estrogen receptor binding	-	0.6563	65.63%
Androgen receptor binding	-	0.5213	52.13%
Thyroid receptor binding	-	0.8262	82.62%
Glucocorticoid receptor binding	-	0.6012	60.12%
Aromatase binding	-	0.8695	86.95%
PPAR gamma	-	0.5945	59.45%
Honey bee toxicity	-	0.9447	94.47%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.6523	65.23%

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	95.47%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.18%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.68%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	81.29%	83.82%

Plants that contains it

• Achillea leptophylla
• Aldama cordifolia
• Cordiera macrophylla
• Dioscorea futschauensis
• Dorstenia barnimiana
• Petrosedum forsterianum
• Rubia yunnanensis
• Uvaria mocoli
• Verbascum georgicum
• Zieria chevalieri

Cross-Links

• PubChem: 10013028
• NPASS: NPC190341