Graminol

Details

• Internal ID: c5202de5-4653-4f3f-b358-6c530151421c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 1-(1-hydroxyindol-3-yl)-N,N-dimethylmethanamine
• InChI: InChI=1S/C11H14N2O/c1-12(2)7-9-8-13(14)11-6-4-3-5-10(9)11/h3-6,8,14H,7H2,1-2H3
• InChI Key: HRXNUGQWQXSUOD-UHFFFAOYSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₂O
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.110613074 g/mol
• Topological Polar Surface Area (TPSA): 28.40 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8832	88.32%
Caco-2	+	0.9603	96.03%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6738	67.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8921	89.21%
P-glycoprotein inhibitior	-	0.9810	98.10%
P-glycoprotein substrate	-	0.8704	87.04%
CYP3A4 substrate	+	0.5171	51.71%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.6128	61.28%
CYP3A4 inhibition	-	0.6568	65.68%
CYP2C9 inhibition	-	0.8038	80.38%
CYP2C19 inhibition	-	0.7405	74.05%
CYP2D6 inhibition	-	0.7338	73.38%
CYP1A2 inhibition	+	0.6078	60.78%
CYP2C8 inhibition	-	0.9497	94.97%
CYP inhibitory promiscuity	-	0.6837	68.37%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5686	56.86%
Eye corrosion	-	0.9752	97.52%
Eye irritation	+	0.5907	59.07%
Skin irritation	-	0.7176	71.76%
Skin corrosion	-	0.8852	88.52%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6433	64.33%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6448	64.48%
skin sensitisation	-	0.8254	82.54%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8677	86.77%
Nephrotoxicity	-	0.7986	79.86%
Acute Oral Toxicity (c)	III	0.5773	57.73%
Estrogen receptor binding	-	0.5805	58.05%
Androgen receptor binding	-	0.7638	76.38%
Thyroid receptor binding	-	0.6672	66.72%
Glucocorticoid receptor binding	-	0.6981	69.81%
Aromatase binding	-	0.6228	62.28%
PPAR gamma	-	0.8524	85.24%
Honey bee toxicity	-	0.9495	94.95%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.6559	65.59%

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	96.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.45%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.37%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.21%	93.99%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.11%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.22%	91.11%
CHEMBL228	P31645	Serotonin transporter	86.09%	95.51%
CHEMBL3401	O75469	Pregnane X receptor	82.20%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.12%	89.00%

Plants that contains it

• Arundo donax

Cross-Links

• PubChem: 129634333
• LOTUS: LTS0074366
• wikiData: Q105032882