Butanediol

Details

• Internal ID: b135eb9d-5faf-4851-8adb-e006d36b4e52
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Carbonyl hydrates
• IUPAC Name: butane-1,1-diol
• SMILES (Canonical): CCCC(O)O
• SMILES (Isomeric): CCCC(O)O
• InChI: InChI=1S/C4H10O2/c1-2-3-4(5)6/h4-6H,2-3H2,1H3
• InChI Key: CDQSJQSWAWPGKG-UHFFFAOYSA-N
• Popularity: 1,950 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀O₂
• Molecular Weight: 90.12 g/mol
• Exact Mass: 90.068079557 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.10
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• butane-1,1-diol
• 1,1-butanediol
• 25265-75-2
• UNII-TMS4MGA0H4
• butane diol
• starbld0029295
• TMS4MGA0H4
• DTXSID7074745
• CDQSJQSWAWPGKG-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	+	0.6980	69.80%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4658	46.58%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9559	95.59%
OATP1B3 inhibitior	+	0.9201	92.01%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9582	95.82%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.9680	96.80%
CYP3A4 substrate	-	0.7928	79.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7558	75.58%
CYP3A4 inhibition	-	0.9613	96.13%
CYP2C9 inhibition	-	0.9030	90.30%
CYP2C19 inhibition	-	0.9268	92.68%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.6364	63.64%
CYP2C8 inhibition	-	0.9962	99.62%
CYP inhibitory promiscuity	-	0.9687	96.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5735	57.35%
Carcinogenicity (trinary)	Non-required	0.6463	64.63%
Eye corrosion	+	0.8166	81.66%
Eye irritation	+	0.9714	97.14%
Skin irritation	+	0.6553	65.53%
Skin corrosion	+	0.8954	89.54%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6884	68.84%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6912	69.12%
skin sensitisation	-	0.5750	57.50%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4618	46.18%
Acute Oral Toxicity (c)	III	0.6623	66.23%
Estrogen receptor binding	-	0.8903	89.03%
Androgen receptor binding	-	0.9489	94.89%
Thyroid receptor binding	-	0.8404	84.04%
Glucocorticoid receptor binding	-	0.9147	91.47%
Aromatase binding	-	0.9397	93.97%
PPAR gamma	-	0.9224	92.24%
Honey bee toxicity	-	0.9826	98.26%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.7391	73.91%

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	93.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.13%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.35%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.23%	97.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.73%	92.86%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.11%	85.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.07%	97.29%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 165788
• NPASS: NPC250012
• LOTUS: LTS0018665
• wikiData: Q72513782