Dehydrosattazolin

Details

• Internal ID: ee427624-47b7-4620-bfed-adb29d95ac46
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: (Z)-2-hydroxy-1-(1H-indol-3-yl)-5-methylhex-1-en-3-one
• SMILES (Canonical): CC(C)CC(=O)C(=CC1=CNC2=CC=CC=C21)O
• SMILES (Isomeric): CC(C)CC(=O)/C(=C/C1=CNC2=CC=CC=C21)/O
• InChI: InChI=1S/C15H17NO2/c1-10(2)7-14(17)15(18)8-11-9-16-13-6-4-3-5-12(11)13/h3-6,8-10,16,18H,7H2,1-2H3/b15-8-
• InChI Key: CJYKRFPVCQHCSJ-NVNXTCNLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇NO₂
• Molecular Weight: 243.30 g/mol
• Exact Mass: 243.125928785 g/mol
• Topological Polar Surface Area (TPSA): 53.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7896	78.96%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4275	42.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8887	88.87%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5762	57.62%
P-glycoprotein inhibitior	-	0.9127	91.27%
P-glycoprotein substrate	-	0.8377	83.77%
CYP3A4 substrate	-	0.5513	55.13%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.7913	79.13%
CYP3A4 inhibition	-	0.6657	66.57%
CYP2C9 inhibition	-	0.5303	53.03%
CYP2C19 inhibition	-	0.5294	52.94%
CYP2D6 inhibition	-	0.8175	81.75%
CYP1A2 inhibition	+	0.5933	59.33%
CYP2C8 inhibition	-	0.8607	86.07%
CYP inhibitory promiscuity	+	0.5945	59.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5695	56.95%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.6677	66.77%
Skin irritation	-	0.7418	74.18%
Skin corrosion	-	0.9300	93.00%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6983	69.83%
Micronuclear	+	0.6459	64.59%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6629	66.29%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8275	82.75%
Acute Oral Toxicity (c)	III	0.6611	66.11%
Estrogen receptor binding	+	0.6319	63.19%
Androgen receptor binding	-	0.6519	65.19%
Thyroid receptor binding	+	0.6007	60.07%
Glucocorticoid receptor binding	+	0.6280	62.80%
Aromatase binding	+	0.7271	72.71%
PPAR gamma	-	0.6427	64.27%
Honey bee toxicity	-	0.9591	95.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.7069	70.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.82%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.11%	91.11%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.75%	83.10%
CHEMBL3401	O75469	Pregnane X receptor	88.68%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.99%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.45%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.05%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	82.61%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.16%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.90%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682341
• LOTUS: LTS0249734
• wikiData: Q104961908