7-Propylidene-bicyclo[4.1.0]heptane

Details

• Internal ID: 9c89f9c0-dc02-4dd6-8f22-039671253872
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 7-propylidenebicyclo[4.1.0]heptane
• SMILES (Canonical): CCC=C1C2C1CCCC2
• SMILES (Isomeric): CCC=C1C2C1CCCC2
• InChI: InChI=1S/C10H16/c1-2-5-8-9-6-3-4-7-10(8)9/h5,9-10H,2-4,6-7H2,1H3
• InChI Key: HZSPRZGGVIADMF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆
• Molecular Weight: 136.23 g/mol
• Exact Mass: 136.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• HZSPRZGGVIADMF-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.8845	88.45%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5241	52.41%
OATP2B1 inhibitior	-	0.8416	84.16%
OATP1B1 inhibitior	+	0.9356	93.56%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9289	92.89%
P-glycoprotein inhibitior	-	0.9742	97.42%
P-glycoprotein substrate	-	0.9593	95.93%
CYP3A4 substrate	-	0.7050	70.50%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.6973	69.73%
CYP3A4 inhibition	-	0.9354	93.54%
CYP2C9 inhibition	-	0.8785	87.85%
CYP2C19 inhibition	-	0.8477	84.77%
CYP2D6 inhibition	-	0.9073	90.73%
CYP1A2 inhibition	-	0.5686	56.86%
CYP2C8 inhibition	-	0.9146	91.46%
CYP inhibitory promiscuity	+	0.6057	60.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.4647	46.47%
Eye corrosion	+	0.6751	67.51%
Eye irritation	+	0.9463	94.63%
Skin irritation	+	0.5943	59.43%
Skin corrosion	-	0.9555	95.55%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4482	44.82%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5960	59.60%
skin sensitisation	+	0.9179	91.79%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6532	65.32%
Acute Oral Toxicity (c)	III	0.8105	81.05%
Estrogen receptor binding	-	0.9455	94.55%
Androgen receptor binding	-	0.6189	61.89%
Thyroid receptor binding	-	0.8326	83.26%
Glucocorticoid receptor binding	-	0.8793	87.93%
Aromatase binding	-	0.8501	85.01%
PPAR gamma	-	0.8377	83.77%
Honey bee toxicity	-	0.9687	96.87%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9827	98.27%

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	94.68%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.36%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.68%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.59%	95.93%
CHEMBL2581	P07339	Cathepsin D	84.07%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.87%	83.57%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.89%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.70%	99.18%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 556456
• NPASS: NPC235828