1-Butylspiro[2.2]pentane

Details

• Internal ID: f4d32b3b-485a-4afa-acc5-970c1e4f15f9
• Taxonomy: Hydrocarbons > Polycyclic hydrocarbons
• IUPAC Name: 2-butylspiro[2.2]pentane
• SMILES (Canonical): CCCCC1CC12CC2
• SMILES (Isomeric): CCCCC1CC12CC2
• InChI: InChI=1S/C9H16/c1-2-3-4-8-7-9(8)5-6-9/h8H,2-7H2,1H3
• InChI Key: TYYFRIFTXPYWNJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆
• Molecular Weight: 124.22 g/mol
• Exact Mass: 124.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 1-Butylspiro[2.2]pentane
• 1-BUTYLSPIROPENTANE
• Spiropentane, butyl-
• Spiropentane, 1-butyl-
• 1-Butylspiro[2.2]pentane #
• DTXSID00977460
• TYYFRIFTXPYWNJ-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.8093	80.93%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.7038	70.38%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9482	94.82%
OATP1B3 inhibitior	+	0.9592	95.92%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9343	93.43%
P-glycoprotein inhibitior	-	0.9819	98.19%
P-glycoprotein substrate	-	0.8475	84.75%
CYP3A4 substrate	-	0.6109	61.09%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7489	74.89%
CYP3A4 inhibition	-	0.9357	93.57%
CYP2C9 inhibition	-	0.8654	86.54%
CYP2C19 inhibition	-	0.8925	89.25%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	-	0.6961	69.61%
CYP2C8 inhibition	-	0.9077	90.77%
CYP inhibitory promiscuity	-	0.8463	84.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.5617	56.17%
Eye corrosion	+	0.8875	88.75%
Eye irritation	+	0.9820	98.20%
Skin irritation	+	0.6433	64.33%
Skin corrosion	-	0.9749	97.49%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6089	60.89%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5556	55.56%
skin sensitisation	+	0.8777	87.77%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.6682	66.82%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6592	65.92%
Acute Oral Toxicity (c)	IV	0.4925	49.25%
Estrogen receptor binding	-	0.9341	93.41%
Androgen receptor binding	-	0.8424	84.24%
Thyroid receptor binding	-	0.7881	78.81%
Glucocorticoid receptor binding	-	0.8765	87.65%
Aromatase binding	-	0.8552	85.52%
PPAR gamma	-	0.9104	91.04%
Honey bee toxicity	-	0.9503	95.03%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5448	54.48%
Fish aquatic toxicity	+	0.9740	97.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.85%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL240	Q12809	HERG	93.06%	89.76%
CHEMBL221	P23219	Cyclooxygenase-1	92.18%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	92.05%	98.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.12%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.92%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	86.17%	97.79%
CHEMBL259	P32245	Melanocortin receptor 4	85.22%	95.38%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.41%	91.81%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.88%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.85%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.86%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.22%	91.11%

Plants that contains it

• Leibnitzia anandria

Cross-Links

• PubChem: 22566
• NPASS: NPC40535