Tmc-49A

Details

• Internal ID: f25c606c-30ea-4fb0-ade8-fe377b78f0b7
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: butyl N-(2-phenylethyl)carbamate
• InChI: InChI=1S/C13H19NO2/c1-2-3-11-16-13(15)14-10-9-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,14,15)
• InChI Key: LUGMZFCJHLOENU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₂
• Molecular Weight: 221.29 g/mol
• Exact Mass: 221.141578849 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• TMC-49A
• SCHEMBL5110887
• AKOS002954246
• BUTYL N-(2-PHENYLETHYL)CARBAMATE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9189	91.89%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5073	50.73%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.8899	88.99%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7531	75.31%
P-glycoprotein inhibitior	-	0.9357	93.57%
P-glycoprotein substrate	+	0.5350	53.50%
CYP3A4 substrate	-	0.5090	50.90%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.6958	69.58%
CYP3A4 inhibition	-	0.7148	71.48%
CYP2C9 inhibition	-	0.7586	75.86%
CYP2C19 inhibition	-	0.6227	62.27%
CYP2D6 inhibition	-	0.6378	63.78%
CYP1A2 inhibition	+	0.7812	78.12%
CYP2C8 inhibition	+	0.5855	58.55%
CYP inhibitory promiscuity	+	0.5363	53.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6234	62.34%
Eye corrosion	-	0.9718	97.18%
Eye irritation	-	0.7996	79.96%
Skin irritation	-	0.8213	82.13%
Skin corrosion	-	0.9690	96.90%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4363	43.63%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8741	87.41%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4543	45.43%
Acute Oral Toxicity (c)	III	0.5176	51.76%
Estrogen receptor binding	-	0.7668	76.68%
Androgen receptor binding	+	0.6550	65.50%
Thyroid receptor binding	-	0.7017	70.17%
Glucocorticoid receptor binding	-	0.7081	70.81%
Aromatase binding	-	0.6049	60.49%
PPAR gamma	-	0.7211	72.11%
Honey bee toxicity	-	0.9769	97.69%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8864	88.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.80%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.25%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.64%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.84%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.65%	91.11%
CHEMBL3891	P07384	Calpain 1	85.67%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	85.11%	94.73%
CHEMBL5028	O14672	ADAM10	82.20%	97.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.14%	97.64%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.90%	94.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.75%	96.67%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.43%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.94%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10176847
• LOTUS: LTS0098910
• wikiData: Q104171324