(4-Hydroxy-3-methyl-2-butenyl)guanidine

Details

• Internal ID: 4ecbe5d1-cb73-4f87-b987-720d6c318583
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Guanidines
• IUPAC Name: 2-(4-hydroxy-3-methylbut-2-enyl)guanidine
• SMILES (Canonical): CC(=CCN=C(N)N)CO
• SMILES (Isomeric): CC(=CCN=C(N)N)CO
• InChI: InChI=1S/C6H13N3O/c1-5(4-10)2-3-9-6(7)8/h2,10H,3-4H2,1H3,(H4,7,8,9)
• InChI Key: YEVAUEKXKYEZAL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃N₃O
• Molecular Weight: 143.19 g/mol
• Exact Mass: 143.105862047 g/mol
• Topological Polar Surface Area (TPSA): 84.60 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.80
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9480	94.80%
Caco-2	+	0.6768	67.68%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6498	64.98%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.9507	95.07%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9394	93.94%
P-glycoprotein inhibitior	-	0.9869	98.69%
P-glycoprotein substrate	-	0.9180	91.80%
CYP3A4 substrate	-	0.6851	68.51%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.8066	80.66%
CYP3A4 inhibition	-	0.9554	95.54%
CYP2C9 inhibition	-	0.8163	81.63%
CYP2C19 inhibition	-	0.8453	84.53%
CYP2D6 inhibition	-	0.8257	82.57%
CYP1A2 inhibition	-	0.7657	76.57%
CYP2C8 inhibition	-	0.9739	97.39%
CYP inhibitory promiscuity	-	0.9383	93.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5593	55.93%
Eye corrosion	-	0.9251	92.51%
Eye irritation	+	0.6466	64.66%
Skin irritation	-	0.6699	66.99%
Skin corrosion	-	0.6492	64.92%
Ames mutagenesis	-	0.5378	53.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7121	71.21%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5071	50.71%
skin sensitisation	-	0.7383	73.83%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6134	61.34%
Acute Oral Toxicity (c)	III	0.5219	52.19%
Estrogen receptor binding	-	0.9519	95.19%
Androgen receptor binding	-	0.8860	88.60%
Thyroid receptor binding	-	0.8575	85.75%
Glucocorticoid receptor binding	-	0.7547	75.47%
Aromatase binding	-	0.7042	70.42%
PPAR gamma	-	0.8684	86.84%
Honey bee toxicity	-	0.9306	93.06%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.3619	36.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3286	P00749	Urokinase-type plasminogen activator	93.38%	97.88%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.16%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.54%	89.34%
CHEMBL2885	P07451	Carbonic anhydrase III	81.19%	87.45%

Plants that contains it

• Galega officinalis

Cross-Links

• PubChem: 73193609
• LOTUS: LTS0248069
• wikiData: Q105347419