Cyclopentanes

Details

• Internal ID: a3570a77-785d-492d-b6d4-ddba790b6a48
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Cycloalkanes
• IUPAC Name: cyclopentane
• SMILES (Canonical): C1CCCC1
• SMILES (Isomeric): C1CCCC1
• InChI: InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2
• InChI Key: RGSFGYAAUTVSQA-UHFFFAOYSA-N
• Popularity: 15,030 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀
• Molecular Weight: 70.13 g/mol
• Exact Mass: 70.078250319 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 287-92-3
• Pentamethylene
• ciclopentano
• cyclopentan
• Zyklopentan
• HSDB 62
• EINECS 206-016-6
• NSC 60213
• UN1146
• UNII-T86PB90RNU
• T86PB90RNU
• DTXSID6024886
• CHEBI:23492
• EINECS 270-696-0
• MFCD00001356
• NSC-60213
• EC 206-016-6
• 68476-56-2
• Cyclopentanes
• trans-cyclopentane
• 95% cyclopentane
• 99% cyclopentane
• solvent cyclopentane
• refrigerant cyclopentane
• CYP (CHRIS Code)
• High purity cyclopentane
• blowing agent cyclopentane
• foaming agent cyclopentane
• CYCLOPENTANE [MI]
• Cyclopentane, HPLC Grade
• WLN: L5TJ
• CYCLOPENTANE [HSDB]
• DTXCID804886
• CHEMBL1370850
• Cyclopentane (ZEONSOLVaa? HP)
• Cyclopentane, analytical standard
• Cyclopentane, reagent grade, 98%
• NSC60213
• Tox21_200202
• NA1146
• AKOS015903084
• LS-2133
• UN 1146
• NCGC00091776-01
• NCGC00091776-02
• NCGC00257756-01
• CAS-287-92-3
• PS-11988
• Cyclopentane [UN1146] [Flammable liquid]
• Cyclopentane [UN1146] [Flammable liquid]
• FT-0624250
• Q80260
• Cyclopentane, for HPLC, >=75% cyclopentane basis
• InChI=1/C5H10/c1-2-4-5-3-1/h1-5H
• Cyclopentane, >=75% cyclopentane basis, spectrophotometric grade

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.7988	79.88%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.5733	57.33%
OATP2B1 inhibitior	-	0.8706	87.06%
OATP1B1 inhibitior	+	0.9859	98.59%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9640	96.40%
P-glycoprotein inhibitior	-	0.9874	98.74%
P-glycoprotein substrate	-	0.9977	99.77%
CYP3A4 substrate	-	0.8678	86.78%
CYP2C9 substrate	-	0.7696	76.96%
CYP2D6 substrate	-	0.7147	71.47%
CYP3A4 inhibition	-	0.9770	97.70%
CYP2C9 inhibition	-	0.9219	92.19%
CYP2C19 inhibition	-	0.9271	92.71%
CYP2D6 inhibition	-	0.9613	96.13%
CYP1A2 inhibition	-	0.7829	78.29%
CYP2C8 inhibition	-	0.9974	99.74%
CYP inhibitory promiscuity	-	0.7868	78.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Warning	0.4844	48.44%
Eye corrosion	+	0.9971	99.71%
Eye irritation	+	0.9958	99.58%
Skin irritation	+	0.8938	89.38%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7460	74.60%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.8750	87.50%
skin sensitisation	+	0.6430	64.30%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5386	53.86%
Acute Oral Toxicity (c)	IV	0.6264	62.64%
Estrogen receptor binding	-	0.9154	91.54%
Androgen receptor binding	-	0.9223	92.23%
Thyroid receptor binding	-	0.8603	86.03%
Glucocorticoid receptor binding	-	0.8936	89.36%
Aromatase binding	-	0.8528	85.28%
PPAR gamma	-	0.9286	92.86%
Honey bee toxicity	-	0.8911	89.11%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.3727	37.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 9253
• NPASS: NPC142492
• ChEMBL: CHEMBL1370850