Gongrine

Details

• Internal ID: b89ffda4-9522-4a8f-8ff1-ca009e61bbed
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
• IUPAC Name: 4-(diaminomethylidenecarbamoylamino)butanoic acid
• SMILES (Canonical): C(CC(=O)O)CNC(=O)N=C(N)N
• SMILES (Isomeric): C(CC(=O)O)CNC(=O)N=C(N)N
• InChI: InChI=1S/C6H12N4O3/c7-5(8)10-6(13)9-3-1-2-4(11)12/h1-3H2,(H,11,12)(H5,7,8,9,10,13)
• InChI Key: JWHFOLCKXAISQP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂N₄O₃
• Molecular Weight: 188.18 g/mol
• Exact Mass: 188.09094026 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.17
• H-Bond Acceptor: 2
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• 1-Amidino-3-(3-carboxypropyl)urea

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6634	66.34%
Caco-2	-	0.8301	83.01%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7612	76.12%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9152	91.52%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9754	97.54%
P-glycoprotein inhibitior	-	0.9904	99.04%
P-glycoprotein substrate	-	0.7272	72.72%
CYP3A4 substrate	-	0.6869	68.69%
CYP2C9 substrate	-	0.6202	62.02%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.9492	94.92%
CYP2C9 inhibition	-	0.9235	92.35%
CYP2C19 inhibition	-	0.9077	90.77%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	-	0.8562	85.62%
CYP2C8 inhibition	-	0.9677	96.77%
CYP inhibitory promiscuity	-	0.9903	99.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6718	67.18%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.5760	57.60%
Skin irritation	-	0.7784	77.84%
Skin corrosion	-	0.9253	92.53%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7054	70.54%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8805	88.05%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7038	70.38%
Acute Oral Toxicity (c)	III	0.4790	47.90%
Estrogen receptor binding	-	0.8974	89.74%
Androgen receptor binding	-	0.8641	86.41%
Thyroid receptor binding	-	0.7442	74.42%
Glucocorticoid receptor binding	-	0.7719	77.19%
Aromatase binding	-	0.6038	60.38%
PPAR gamma	-	0.6601	66.01%
Honey bee toxicity	-	0.9544	95.44%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.9535	95.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.22%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.89%	99.17%
CHEMBL2185	Q96GD4	Serine/threonine-protein kinase Aurora-B	87.88%	96.80%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	83.90%	94.01%
CHEMBL1938211	O15054	Lysine-specific demethylase 6B	83.76%	83.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.95%	100.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.59%	92.26%
CHEMBL2514	O95665	Neurotensin receptor 2	82.29%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	80.54%	90.20%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.27%	100.00%

Plants that contains it

• Glycyrrhiza glabra
• Piper nigrum

Cross-Links

• PubChem: 12310321
• NPASS: NPC231