CID 172117

Details

• Internal ID: 7d8de982-000a-4b6a-90c0-98421c62f3f3
• Taxonomy: Hydrocarbons > Saturated hydrocarbons
• SMILES (Canonical): CC(C)CCCC[CH2]
• SMILES (Isomeric): CC(C)CCCC[CH2]
• InChI: InChI=1S/C8H17/c1-4-5-6-7-8(2)3/h8H,1,4-7H2,2-3H3
• InChI Key: BROQFSBWAFMYNP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₇
• Molecular Weight: 113.22 g/mol
• Exact Mass: 113.133025542 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.9435	94.35%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.4493	44.93%
OATP2B1 inhibitior	-	0.8426	84.26%
OATP1B1 inhibitior	+	0.9694	96.94%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9544	95.44%
P-glycoprotein inhibitior	-	0.9863	98.63%
P-glycoprotein substrate	-	0.8935	89.35%
CYP3A4 substrate	-	0.6839	68.39%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7243	72.43%
CYP3A4 inhibition	-	0.9889	98.89%
CYP2C9 inhibition	-	0.9489	94.89%
CYP2C19 inhibition	-	0.9569	95.69%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.7633	76.33%
CYP2C8 inhibition	-	0.9929	99.29%
CYP inhibitory promiscuity	-	0.8987	89.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.5978	59.78%
Eye corrosion	+	0.9882	98.82%
Eye irritation	+	0.9957	99.57%
Skin irritation	+	0.8966	89.66%
Skin corrosion	-	0.9881	98.81%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6152	61.52%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7177	71.77%
skin sensitisation	+	0.9474	94.74%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.8533	85.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5348	53.48%
Acute Oral Toxicity (c)	III	0.4984	49.84%
Estrogen receptor binding	-	0.9607	96.07%
Androgen receptor binding	-	0.8587	85.87%
Thyroid receptor binding	-	0.8308	83.08%
Glucocorticoid receptor binding	-	0.9219	92.19%
Aromatase binding	-	0.9140	91.40%
PPAR gamma	-	0.9182	91.82%
Honey bee toxicity	-	0.9269	92.69%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9344	93.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.63%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	88.75%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.03%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	86.25%	87.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.85%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.58%	93.56%
CHEMBL283	P08254	Matrix metalloproteinase 3	80.21%	97.29%

Plants that contains it

• Crataegus pinnatifida
• Siphonostegia chinensis

Cross-Links

• PubChem: 172117
• NPASS: NPC55184