Cyclobutanol

Details

• Internal ID: 81f056b5-9d26-4039-a9ca-48fa07dd41bb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: cyclobutanol
• SMILES (Canonical): C1CC(C1)O
• SMILES (Isomeric): C1CC(C1)O
• InChI: InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2
• InChI Key: KTHXBEHDVMTNOH-UHFFFAOYSA-N
• Popularity: 212 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈O
• Molecular Weight: 72.11 g/mol
• Exact Mass: 72.057514874 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 2919-23-5
• Cyclobutyl alcohol
• Cyclobutyl hydroxide
• Hydroxycyclobutane
• AD482C8GST
• EINECS 220-858-1
• MFCD00001318
• Cyclobutanol, >=99%
• UNII-AD482C8GST
• CHEMBL449234
• DTXSID5062712
• BDBM36188
• KTHXBEHDVMTNOH-UHFFFAOYSA-
• BBL102818
• STL556626
• AKOS005254853
• CS-W013758
• GS-3302
• SB83781
• AM803645
• FT-0624153
• EN300-61113
• A819802
• J-017426
• Q9756613
• F0001-2563
• InChI=1/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	+	0.5566	55.66%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6105	61.05%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.9734	97.34%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9575	95.75%
P-glycoprotein inhibitior	-	0.9888	98.88%
P-glycoprotein substrate	-	0.9949	99.49%
CYP3A4 substrate	-	0.7808	78.08%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.6637	66.37%
CYP3A4 inhibition	-	0.9708	97.08%
CYP2C9 inhibition	-	0.9107	91.07%
CYP2C19 inhibition	-	0.9111	91.11%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	-	0.7820	78.20%
CYP2C8 inhibition	-	0.9953	99.53%
CYP inhibitory promiscuity	-	0.9687	96.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5441	54.41%
Eye corrosion	+	0.9255	92.55%
Eye irritation	+	0.9927	99.27%
Skin irritation	+	0.9058	90.58%
Skin corrosion	+	0.9249	92.49%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7324	73.24%
Micronuclear	-	0.9041	90.41%
Hepatotoxicity	+	0.5907	59.07%
skin sensitisation	+	0.5105	51.05%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.6212	62.12%
Acute Oral Toxicity (c)	II	0.5067	50.67%
Estrogen receptor binding	-	0.9011	90.11%
Androgen receptor binding	-	0.9356	93.56%
Thyroid receptor binding	-	0.8466	84.66%
Glucocorticoid receptor binding	-	0.8523	85.23%
Aromatase binding	-	0.9061	90.61%
PPAR gamma	-	0.9248	92.48%
Honey bee toxicity	-	0.9046	90.46%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.9658	96.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	85.44%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.01%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.84%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	80.40%	95.93%

Plants that contains it

• Capsicum annuum
• Cnidium monnieri
• Hypericum japonicum
• Torilis japonica

Cross-Links

• PubChem: 76218
• NPASS: NPC113404