3-Cyclohexene-1-carboxaldehyde, 1-methyl-, oxime, (Z)-(+/-)-

Details

• Internal ID: 17964e0d-897c-4444-8d4d-d27451037540
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Oximes > Aldoximes
• IUPAC Name: (NE)-N-[(1-methylcyclohex-3-en-1-yl)methylidene]hydroxylamine
• SMILES (Canonical): CC1(CCC=CC1)C=NO
• SMILES (Isomeric): CC1(CCC=CC1)/C=N/O
• InChI: InChI=1S/C8H13NO/c1-8(7-9-10)5-3-2-4-6-8/h2-3,7,10H,4-6H2,1H3/b9-7+
• InChI Key: BTMSRRQJPICNTR-VQHVLOKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₃NO
• Molecular Weight: 139.19 g/mol
• Exact Mass: 139.099714038 g/mol
• Topological Polar Surface Area (TPSA): 32.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 1-Methyl-3-cyclohexene-1-carbaldehyde oxime #
• 3-Cyclohexene-1-carboxaldehyde, 1-methyl-, oxime, (Z)-(.+/-.)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9248	92.48%
Caco-2	+	0.9267	92.67%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.3644	36.44%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9231	92.31%
OATP1B3 inhibitior	+	0.9361	93.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9111	91.11%
P-glycoprotein inhibitior	-	0.9812	98.12%
P-glycoprotein substrate	-	0.9783	97.83%
CYP3A4 substrate	-	0.6200	62.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8100	81.00%
CYP3A4 inhibition	-	0.8089	80.89%
CYP2C9 inhibition	-	0.8073	80.73%
CYP2C19 inhibition	-	0.7040	70.40%
CYP2D6 inhibition	-	0.8718	87.18%
CYP1A2 inhibition	-	0.7551	75.51%
CYP2C8 inhibition	-	0.9301	93.01%
CYP inhibitory promiscuity	-	0.7314	73.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.5595	55.95%
Eye corrosion	-	0.6562	65.62%
Eye irritation	+	0.9452	94.52%
Skin irritation	-	0.5593	55.93%
Skin corrosion	-	0.8257	82.57%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6710	67.10%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.7306	73.06%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.7941	79.41%
Mitochondrial toxicity	-	0.5071	50.71%
Nephrotoxicity	+	0.5186	51.86%
Acute Oral Toxicity (c)	III	0.7696	76.96%
Estrogen receptor binding	-	0.9414	94.14%
Androgen receptor binding	-	0.9092	90.92%
Thyroid receptor binding	-	0.8912	89.12%
Glucocorticoid receptor binding	-	0.8598	85.98%
Aromatase binding	-	0.9192	91.92%
PPAR gamma	-	0.8885	88.85%
Honey bee toxicity	-	0.9094	90.94%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9415	94.15%

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	92.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.90%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	87.61%	89.63%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.01%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.98%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.98%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.72%	90.00%

Plants that contains it

• Camellia saluenensis

Cross-Links

• PubChem: 9602571
• NPASS: NPC303893