Phenylcarbamic acid, 9-bromononyl ester

Details

• Internal ID: bdcb65ba-f579-44a7-b203-c0c32f313bd9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylcarbamic acid esters
• IUPAC Name: 9-bromononyl N-phenylcarbamate
• SMILES (Canonical): C1=CC=C(C=C1)NC(=O)OCCCCCCCCCBr
• SMILES (Isomeric): C1=CC=C(C=C1)NC(=O)OCCCCCCCCCBr
• InChI: InChI=1S/C16H24BrNO2/c17-13-9-4-2-1-3-5-10-14-20-16(19)18-15-11-7-6-8-12-15/h6-8,11-12H,1-5,9-10,13-14H2,(H,18,19)
• InChI Key: CBAZGOBJTMLNAC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄BrNO₂
• Molecular Weight: 342.27 g/mol
• Exact Mass: 341.09904 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.36
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• 9-Bromononyl phenylcarbamate #
• CBAZGOBJTMLNAC-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	-	0.6400	64.00%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7651	76.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9525	95.25%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5514	55.14%
P-glycoprotein inhibitior	-	0.8466	84.66%
P-glycoprotein substrate	-	0.9454	94.54%
CYP3A4 substrate	-	0.5996	59.96%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.6659	66.59%
CYP3A4 inhibition	-	0.9177	91.77%
CYP2C9 inhibition	-	0.6676	66.76%
CYP2C19 inhibition	+	0.5070	50.70%
CYP2D6 inhibition	-	0.8998	89.98%
CYP1A2 inhibition	+	0.7972	79.72%
CYP2C8 inhibition	+	0.4620	46.20%
CYP inhibitory promiscuity	+	0.5068	50.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8204	82.04%
Carcinogenicity (trinary)	Non-required	0.4553	45.53%
Eye corrosion	-	0.9502	95.02%
Eye irritation	+	0.7039	70.39%
Skin irritation	-	0.7371	73.71%
Skin corrosion	-	0.9450	94.50%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3699	36.99%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8521	85.21%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.6077	60.77%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6381	63.81%
Acute Oral Toxicity (c)	III	0.6507	65.07%
Estrogen receptor binding	+	0.5741	57.41%
Androgen receptor binding	+	0.7270	72.70%
Thyroid receptor binding	+	0.7481	74.81%
Glucocorticoid receptor binding	-	0.6433	64.33%
Aromatase binding	-	0.5279	52.79%
PPAR gamma	+	0.7330	73.30%
Honey bee toxicity	-	0.9780	97.80%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9736	97.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.97%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.04%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	90.66%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.27%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.22%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.67%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.32%	95.56%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	85.64%	85.83%
CHEMBL3891	P07384	Calpain 1	85.15%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	84.42%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.95%	94.08%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.56%	89.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.35%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.59%	96.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.17%	85.31%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.07%	91.65%

Plants that contains it

• Houttuynia cordata

Cross-Links

• PubChem: 564772
• NPASS: NPC177197