2-Methyl-5-propan-2-ylbicyclo[3.1.0]hexan-1-ol

Details

• Internal ID: f67c5076-570d-46a2-83c1-5a3b9b33d990
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-1-ol
• SMILES (Canonical): CC1CCC2(C1(C2)O)C(C)C
• SMILES (Isomeric): CC1CCC2(C1(C2)O)C(C)C
• InChI: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7-8,11H,4-6H2,1-3H3
• InChI Key: IKXCCPWTSIENLL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O
• Molecular Weight: 154.25 g/mol
• Exact Mass: 154.135765193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• IKXCCPWTSIENLL-UHFFFAOYSA-N
• Bicyclo[3.1.0]hexan-1-ol, 2-methyl-5-(1-methylethyl)-
• Bicyclo[3.1.0]hexan-1-ol,2-methyl-5-(1-methylethyl)-(9ci)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.6382	63.82%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5217	52.17%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.9676	96.76%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9425	94.25%
P-glycoprotein inhibitior	-	0.9731	97.31%
P-glycoprotein substrate	-	0.9094	90.94%
CYP3A4 substrate	-	0.5950	59.50%
CYP2C9 substrate	-	0.5427	54.27%
CYP2D6 substrate	-	0.7259	72.59%
CYP3A4 inhibition	-	0.9223	92.23%
CYP2C9 inhibition	-	0.7116	71.16%
CYP2C19 inhibition	-	0.8435	84.35%
CYP2D6 inhibition	-	0.9632	96.32%
CYP1A2 inhibition	-	0.6512	65.12%
CYP2C8 inhibition	-	0.9809	98.09%
CYP inhibitory promiscuity	-	0.9491	94.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6543	65.43%
Eye corrosion	-	0.9189	91.89%
Eye irritation	+	0.9556	95.56%
Skin irritation	+	0.8232	82.32%
Skin corrosion	-	0.8882	88.82%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6718	67.18%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.6967	69.67%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7468	74.68%
Estrogen receptor binding	-	0.8745	87.45%
Androgen receptor binding	-	0.6670	66.70%
Thyroid receptor binding	-	0.8120	81.20%
Glucocorticoid receptor binding	-	0.9098	90.98%
Aromatase binding	-	0.9016	90.16%
PPAR gamma	-	0.8285	82.85%
Honey bee toxicity	-	0.9161	91.61%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9070	90.70%

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	97.35%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL206	P03372	Estrogen receptor alpha	87.15%	97.64%
CHEMBL2581	P07339	Cathepsin D	83.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.19%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.06%	92.86%
CHEMBL238	Q01959	Dopamine transporter	82.59%	95.88%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.09%	99.18%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.86%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.58%	96.38%
CHEMBL4072	P07858	Cathepsin B	80.43%	93.67%

Plants that contains it

• Zanthoxylum bungeanum

Cross-Links

• PubChem: 527259
• LOTUS: LTS0252050
• wikiData: Q104386193