Coclauril

Details

• Internal ID: e066a62d-101e-4bdf-90c5-6149f7966784
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile
• SMILES (Canonical): C1C(C=CC(=CC#N)C1O)O
• SMILES (Isomeric): C1[C@H](C=C/C(=C\C#N)/[C@H]1O)O
• InChI: InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-3,7-8,10-11H,5H2/b6-3+/t7-,8-/m0/s1
• InChI Key: OKLUWXIZGZHBKD-GODNPXJHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₉NO₂
• Molecular Weight: 151.16 g/mol
• Exact Mass: 151.063328530 g/mol
• Topological Polar Surface Area (TPSA): 64.20 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.12
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 127350-68-9
• (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile
• HY-N3609
• AKOS032948751
• CS-0023934
• (1E)-1-Cyanomethylene-2-cyclohexene-4alpha,6alpha-diol
• Acetonitrile, (4,6-dihydroxy-2-cyclohexen-1-ylidene)-, [4R-(1E,4,6)]-; (+)-Coclauril

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	+	0.5102	51.02%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4966	49.66%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.9372	93.72%
OATP1B3 inhibitior	+	0.9672	96.72%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8588	85.88%
BSEP inhibitior	-	0.9431	94.31%
P-glycoprotein inhibitior	-	0.9839	98.39%
P-glycoprotein substrate	-	0.9580	95.80%
CYP3A4 substrate	-	0.5862	58.62%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.7667	76.67%
CYP3A4 inhibition	+	0.5091	50.91%
CYP2C9 inhibition	-	0.8180	81.80%
CYP2C19 inhibition	-	0.7682	76.82%
CYP2D6 inhibition	-	0.9380	93.80%
CYP1A2 inhibition	-	0.6939	69.39%
CYP2C8 inhibition	-	0.9011	90.11%
CYP inhibitory promiscuity	-	0.5151	51.51%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7038	70.38%
Carcinogenicity (trinary)	Non-required	0.6838	68.38%
Eye corrosion	-	0.7558	75.58%
Eye irritation	+	0.8775	87.75%
Skin irritation	+	0.5558	55.58%
Skin corrosion	-	0.8748	87.48%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7423	74.23%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.7373	73.73%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.5726	57.26%
Acute Oral Toxicity (c)	II	0.5348	53.48%
Estrogen receptor binding	-	0.8772	87.72%
Androgen receptor binding	-	0.9072	90.72%
Thyroid receptor binding	-	0.7417	74.17%
Glucocorticoid receptor binding	-	0.7189	71.89%
Aromatase binding	-	0.9082	90.82%
PPAR gamma	-	0.6938	69.38%
Honey bee toxicity	-	0.6678	66.78%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.8095	80.95%

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	93.33%	91.11%
CHEMBL1871	P10275	Androgen Receptor	87.84%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	87.31%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.04%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.12%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.36%	97.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.88%	96.12%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.81%	100.00%

Plants that contains it

• Cocculus laurifolius

Cross-Links

• PubChem: 15927877
• LOTUS: LTS0097202
• wikiData: Q105193635