Butiin

Details

• Internal ID: fc3c0b1c-d88c-41fd-b226-fda872d1c9bf
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids
• IUPAC Name: (2S)-2-amino-3-butylsulfinylpropanoic acid
• SMILES (Canonical): CCCCS(=O)CC(C(=O)O)N
• SMILES (Isomeric): CCCCS(=O)C[C@H](C(=O)O)N
• InChI: InChI=1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12?/m1/s1
• InChI Key: CBFHOPPJBYHALQ-ZJGHLTBISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₅NO₃S
• Molecular Weight: 193.27 g/mol
• Exact Mass: 193.07726451 g/mol
• Topological Polar Surface Area (TPSA): 99.60 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -0.05
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9014	90.14%
Caco-2	-	0.6915	69.15%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6176	61.76%
OATP2B1 inhibitior	-	0.8442	84.42%
OATP1B1 inhibitior	+	0.9241	92.41%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9477	94.77%
P-glycoprotein inhibitior	-	0.9732	97.32%
P-glycoprotein substrate	-	0.8813	88.13%
CYP3A4 substrate	-	0.6973	69.73%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8045	80.45%
CYP3A4 inhibition	-	0.8360	83.60%
CYP2C9 inhibition	-	0.8642	86.42%
CYP2C19 inhibition	-	0.8599	85.99%
CYP2D6 inhibition	-	0.9071	90.71%
CYP1A2 inhibition	-	0.7553	75.53%
CYP2C8 inhibition	-	0.9403	94.03%
CYP inhibitory promiscuity	-	0.9940	99.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5604	56.04%
Carcinogenicity (trinary)	Non-required	0.5942	59.42%
Eye corrosion	-	0.9355	93.55%
Eye irritation	-	0.7179	71.79%
Skin irritation	-	0.7981	79.81%
Skin corrosion	-	0.9041	90.41%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7589	75.89%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5825	58.25%
skin sensitisation	-	0.8475	84.75%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6538	65.38%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6974	69.74%
Acute Oral Toxicity (c)	III	0.6002	60.02%
Estrogen receptor binding	-	0.8607	86.07%
Androgen receptor binding	-	0.7818	78.18%
Thyroid receptor binding	-	0.8794	87.94%
Glucocorticoid receptor binding	-	0.7648	76.48%
Aromatase binding	-	0.9056	90.56%
PPAR gamma	-	0.7281	72.81%
Honey bee toxicity	-	0.9911	99.11%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6952	69.52%
Fish aquatic toxicity	+	0.8300	83.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.80%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.12%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	96.81%	96.95%
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.31%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.54%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.91%	97.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.18%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.09%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.02%	90.17%
CHEMBL1907	P15144	Aminopeptidase N	84.94%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.90%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.91%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.44%	100.00%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 102029208
• NPASS: NPC288010