2-Phenyl-hex-5-en-3-ol

Details

• Internal ID: f6c1eb8a-1c9c-4b9e-b23a-01c494e996f8
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2-phenylhex-5-en-3-ol
• SMILES (Canonical): CC(C1=CC=CC=C1)C(CC=C)O
• SMILES (Isomeric): CC(C1=CC=CC=C1)C(CC=C)O
• InChI: InChI=1S/C12H16O/c1-3-7-12(13)10(2)11-8-5-4-6-9-11/h3-6,8-10,12-13H,1,7H2,2H3
• InChI Key: GARLJACXJADDSW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O
• Molecular Weight: 176.25 g/mol
• Exact Mass: 176.120115130 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 2-Phenyl-hex-5-en-3-ol
• 2-Phenyl-5-hexen-3-ol #
• GARLJACXJADDSW-UHFFFAOYSA-N
• AKOS018292100

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.8894	88.94%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4140	41.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9340	93.40%
OATP1B3 inhibitior	+	0.9580	95.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9203	92.03%
P-glycoprotein inhibitior	-	0.9856	98.56%
P-glycoprotein substrate	-	0.9703	97.03%
CYP3A4 substrate	-	0.7662	76.62%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	+	0.3837	38.37%
CYP3A4 inhibition	-	0.8228	82.28%
CYP2C9 inhibition	-	0.9046	90.46%
CYP2C19 inhibition	-	0.5345	53.45%
CYP2D6 inhibition	-	0.9023	90.23%
CYP1A2 inhibition	+	0.5669	56.69%
CYP2C8 inhibition	-	0.9779	97.79%
CYP inhibitory promiscuity	-	0.8033	80.33%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5175	51.75%
Carcinogenicity (trinary)	Non-required	0.7456	74.56%
Eye corrosion	+	0.6192	61.92%
Eye irritation	+	0.7340	73.40%
Skin irritation	+	0.8688	86.88%
Skin corrosion	+	0.5619	56.19%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6083	60.83%
Micronuclear	-	0.9415	94.15%
Hepatotoxicity	+	0.7051	70.51%
skin sensitisation	+	0.9414	94.14%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.8207	82.07%
Acute Oral Toxicity (c)	III	0.7041	70.41%
Estrogen receptor binding	-	0.9025	90.25%
Androgen receptor binding	-	0.8274	82.74%
Thyroid receptor binding	-	0.7214	72.14%
Glucocorticoid receptor binding	-	0.8526	85.26%
Aromatase binding	-	0.8459	84.59%
PPAR gamma	-	0.6708	67.08%
Honey bee toxicity	-	0.9356	93.56%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8386	83.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL240	Q12809	HERG	92.34%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	88.75%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	88.53%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.06%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.97%	94.08%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.42%	90.24%
CHEMBL4208	P20618	Proteasome component C5	85.12%	90.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.01%	93.81%
CHEMBL3401	O75469	Pregnane X receptor	82.57%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.81%	86.33%

Plants that contains it

• Humulus lupulus

Cross-Links

• PubChem: 571676
• NPASS: NPC188056