1,3-Butanediol diacetate, (+)-

Details

• Internal ID: c272604f-35d0-48f0-9914-3042b6e4ead9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: [(3S)-3-acetyloxybutyl] acetate
• SMILES (Canonical): CC(CCOC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H](CCOC(=O)C)OC(=O)C
• InChI: InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3/t6-/m0/s1
• InChI Key: MPAGVACEWQNVQO-LURJTMIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₄
• Molecular Weight: 174.19 g/mol
• Exact Mass: 174.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.89
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• UNII-M11C752E0S
• 1,3-Butanediol, 1,3-diacetate, (3S)-
• M11C752E0S
• 140459-98-9
• (S)-1,3-Diacetoxybutane
• (S)-1,3-butanediol diacetate
• SCHEMBL5190206
• 1,3-BUTANEDIOL DIACETATE, (S)-
• Q27283327

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9646	96.46%
Caco-2	+	0.6904	69.04%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8288	82.88%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.9620	96.20%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9616	96.16%
P-glycoprotein inhibitior	-	0.9738	97.38%
P-glycoprotein substrate	-	0.9509	95.09%
CYP3A4 substrate	-	0.6136	61.36%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.8626	86.26%
CYP2C9 inhibition	-	0.8643	86.43%
CYP2C19 inhibition	-	0.8944	89.44%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.8250	82.50%
CYP2C8 inhibition	-	0.9921	99.21%
CYP inhibitory promiscuity	-	0.8991	89.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5723	57.23%
Carcinogenicity (trinary)	Non-required	0.6017	60.17%
Eye corrosion	+	0.7290	72.90%
Eye irritation	+	0.9520	95.20%
Skin irritation	-	0.7074	70.74%
Skin corrosion	-	0.9678	96.78%
Ames mutagenesis	-	0.8444	84.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.7337	73.37%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	-	0.8977	89.77%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.7613	76.13%
Acute Oral Toxicity (c)	III	0.7597	75.97%
Estrogen receptor binding	-	0.8648	86.48%
Androgen receptor binding	-	0.7714	77.14%
Thyroid receptor binding	-	0.8492	84.92%
Glucocorticoid receptor binding	-	0.9311	93.11%
Aromatase binding	-	0.9241	92.41%
PPAR gamma	-	0.8984	89.84%
Honey bee toxicity	-	0.9110	91.10%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.7148	71.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.01%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.87%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.17%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.61%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.36%	97.21%

Plants that contains it

• Litchi chinensis

Cross-Links

• PubChem: 6994406
• NPASS: NPC12681