1-Penten-3-OL

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	766d2601-78f5-4173-8efd-5a8296f27514
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name	pent-1-en-3-ol
SMILES (Canonical)	CCC(C=C)O
SMILES (Isomeric)	CCC(C=C)O
InChI	InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
InChI Key	VHVMXWZXFBOANQ-UHFFFAOYSA-N
Popularity	351 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₅H₁₀O
Molecular Weight	86.13 g/mol
Exact Mass	86.073164938 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	1.10
Atomic LogP (AlogP)	0.94
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

Top

pent-1-en-3-ol

616-25-1

Ethyl vinyl carbinol

1-Ethylallyl alcohol

Vinyl ethyl carbinol

1-Pentene-3-ol

alpha-Ethylallyl alcohol

(+/-)-1-Penten-3-ol

FEMA No. 3584

3-Hydroxy-1-pentene

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.7636	76.36%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.3538	35.38%
OATP2B1 inhibitior	-	0.8640	86.40%
OATP1B1 inhibitior	+	0.8963	89.63%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9834	98.34%
P-glycoprotein substrate	-	0.9761	97.61%
CYP3A4 substrate	-	0.7801	78.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6917	69.17%
CYP3A4 inhibition	-	0.9369	93.69%
CYP2C9 inhibition	-	0.9041	90.41%
CYP2C19 inhibition	-	0.7426	74.26%
CYP2D6 inhibition	-	0.9552	95.52%
CYP1A2 inhibition	-	0.6496	64.96%
CYP2C8 inhibition	-	0.9854	98.54%
CYP inhibitory promiscuity	-	0.8560	85.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6616	66.16%
Eye corrosion	+	0.8194	81.94%
Eye irritation	+	0.9689	96.89%
Skin irritation	+	0.7636	76.36%
Skin corrosion	-	0.4942	49.42%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6904	69.04%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.7322	73.22%
skin sensitisation	+	0.8023	80.23%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.6926	69.26%
Acute Oral Toxicity (c)	III	0.5771	57.71%
Estrogen receptor binding	-	0.9134	91.34%
Androgen receptor binding	-	0.9370	93.70%
Thyroid receptor binding	-	0.8707	87.07%
Glucocorticoid receptor binding	-	0.8704	87.04%
Aromatase binding	-	0.9008	90.08%
PPAR gamma	-	0.9067	90.67%
Honey bee toxicity	-	0.8920	89.20%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.7243	72.43%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.03%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.63%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.07%	91.11%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Capsella bursa-pastoris

Capsicum annuum

Cichorium endivia

Citrullus lanatus