Bicyclo[2.2.2]octan-1-ol, 4-phenyl-

Details

• Internal ID: 5daa194a-34a0-4a70-8c19-d604f346e37b
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 4-phenylbicyclo[2.2.2]octan-1-ol
• SMILES (Canonical): C1CC2(CCC1(CC2)C3=CC=CC=C3)O
• SMILES (Isomeric): C1CC2(CCC1(CC2)C3=CC=CC=C3)O
• InChI: InChI=1S/C14H18O/c15-14-9-6-13(7-10-14,8-11-14)12-4-2-1-3-5-12/h1-5,15H,6-11H2
• InChI Key: KKATZNUAUKDUIL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O
• Molecular Weight: 202.29 g/mol
• Exact Mass: 202.135765193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 2001-62-9
• 4-Phenylbicyclo[2.2.2]octan-1-ol
• 1-Hydroxy-4-phenylbicyclo[2.2.2]octane
• NSC300597
• DTXSID20316190
• KKATZNUAUKDUIL-UHFFFAOYSA-N
• OC12CCC(CC1)(CC2)c3ccccc3
• 4-Phenyl-bicyclo[2.2.2]octan-1-ol
• NSC-300597
• 4-Phenylbicyclo[2.2.2]octan-1-ol #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9053	90.53%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7457	74.57%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9766	97.66%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8769	87.69%
P-glycoprotein inhibitior	-	0.9837	98.37%
P-glycoprotein substrate	-	0.9773	97.73%
CYP3A4 substrate	-	0.7511	75.11%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.6659	66.59%
CYP3A4 inhibition	-	0.9430	94.30%
CYP2C9 inhibition	-	0.6697	66.97%
CYP2C19 inhibition	-	0.8317	83.17%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.7947	79.47%
CYP2C8 inhibition	-	0.9428	94.28%
CYP inhibitory promiscuity	-	0.9271	92.71%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.7811	78.11%
Carcinogenicity (trinary)	Non-required	0.5217	52.17%
Eye corrosion	-	0.8924	89.24%
Eye irritation	+	0.9805	98.05%
Skin irritation	+	0.5538	55.38%
Skin corrosion	-	0.8524	85.24%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7156	71.56%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5698	56.98%
skin sensitisation	-	0.6094	60.94%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6130	61.30%
Acute Oral Toxicity (c)	III	0.8068	80.68%
Estrogen receptor binding	-	0.7803	78.03%
Androgen receptor binding	-	0.6470	64.70%
Thyroid receptor binding	-	0.7061	70.61%
Glucocorticoid receptor binding	-	0.7785	77.85%
Aromatase binding	-	0.5549	55.49%
PPAR gamma	-	0.7413	74.13%
Honey bee toxicity	-	0.9775	97.75%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.7254	72.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.08%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	94.77%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.42%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.97%	94.23%
CHEMBL221	P23219	Cyclooxygenase-1	89.85%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.30%	95.56%

Plants that contains it

• Schisandra chinensis

Cross-Links

• PubChem: 327096
• NPASS: NPC67482