Cyclohexyldichlorophosphine

Details

• Internal ID: c3bf5285-7394-4ceb-bf8e-f9a3464120bc
• Taxonomy: Organophosphorus compounds > Alkylhalophosphines
• IUPAC Name: dichloro(cyclohexyl)phosphane
• SMILES (Canonical): C1CCC(CC1)P(Cl)Cl
• SMILES (Isomeric): C1CCC(CC1)P(Cl)Cl
• InChI: InChI=1S/C6H11Cl2P/c7-9(8)6-4-2-1-3-5-6/h6H,1-5H2
• InChI Key: MJEQIIGWDHUZJW-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁Cl₂P
• Molecular Weight: 185.03 g/mol
• Exact Mass: 183.9975427 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.11
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 2844-89-5
• dichloro(cyclohexyl)phosphane
• MFCD00014295
• dichloro(cyclohexyl)phosphine
• monocyclohexyldichlorophosphine
• SCHEMBL497709
• Cyclohexyldichlorophosphine, 95%
• DTXSID90339694
• Cyclohexylphosphonous dichloride #
• BB 0221060
• FT-0634515
• J-017085

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9738	97.38%
Caco-2	+	0.5999	59.99%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7498	74.98%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9727	97.27%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9726	97.26%
P-glycoprotein inhibitior	-	0.9796	97.96%
P-glycoprotein substrate	-	0.9806	98.06%
CYP3A4 substrate	-	0.6726	67.26%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7251	72.51%
CYP3A4 inhibition	-	0.8960	89.60%
CYP2C9 inhibition	-	0.7728	77.28%
CYP2C19 inhibition	-	0.7252	72.52%
CYP2D6 inhibition	-	0.9164	91.64%
CYP1A2 inhibition	-	0.6295	62.95%
CYP2C8 inhibition	-	0.9459	94.59%
CYP inhibitory promiscuity	-	0.8134	81.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5155	51.55%
Carcinogenicity (trinary)	Non-required	0.5368	53.68%
Eye corrosion	+	0.9886	98.86%
Eye irritation	+	0.9487	94.87%
Skin irritation	+	0.5951	59.51%
Skin corrosion	+	0.9123	91.23%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5790	57.90%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6131	61.31%
skin sensitisation	+	0.4760	47.60%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5609	56.09%
Acute Oral Toxicity (c)	III	0.4034	40.34%
Estrogen receptor binding	-	0.8042	80.42%
Androgen receptor binding	-	0.8746	87.46%
Thyroid receptor binding	-	0.8596	85.96%
Glucocorticoid receptor binding	-	0.6407	64.07%
Aromatase binding	-	0.8507	85.07%
PPAR gamma	-	0.8843	88.43%
Honey bee toxicity	-	0.8761	87.61%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6753	67.53%
Fish aquatic toxicity	+	0.9625	96.25%

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	93.84%	97.25%
CHEMBL238	Q01959	Dopamine transporter	88.63%	95.88%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.43%	99.18%
CHEMBL3012	Q13946	Phosphodiesterase 7A	84.58%	99.29%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.02%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.76%	97.09%
CHEMBL1968	P07099	Epoxide hydrolase 1	82.40%	98.57%

Plants that contains it

• Schisandra chinensis

Cross-Links

• PubChem: 557869
• NPASS: NPC279507
• LOTUS: LTS0069821
• wikiData: Q82108909