4-Heptanol

Details

• Internal ID: 127e1e5b-eec4-4171-b63b-dd420df89b55
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: heptan-4-ol
• SMILES (Canonical): CCCC(CCC)O
• SMILES (Isomeric): CCCC(CCC)O
• InChI: InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3
• InChI Key: YVBCULSIZWMTFY-UHFFFAOYSA-N
• Popularity: 119 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₆O
• Molecular Weight: 116.20 g/mol
• Exact Mass: 116.120115130 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• Heptan-4-ol
• 589-55-9
• Dipropylcarbinol
• 4-Heptyl Alcohol
• YG7B8091BP
• NSC-8695
• MFCD00021934
• di-n-Propylcarbinol
• UNII-YG7B8091BP
• Heptanol-4
• NSC8695
• 4-?Heptanol
• NSC 8695
• n-Heptan-4-ol
• EINECS 209-651-7
• SCHEMBL22249
• DTXSID1060429
• YVBCULSIZWMTFY-UHFFFAOYSA-
• CHEBI:165516
• AMY23531
• CH3(CH2)2CHOH(CH2)2CH3
• LMFA05000484
• AKOS000249481
• BS-23251
• SY050912
• CS-0132313
• FT-0618575
• H0036
• H10221
• A928716
• InChI=1/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.9561	95.61%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4767	47.67%
OATP2B1 inhibitior	-	0.8081	80.81%
OATP1B1 inhibitior	+	0.9587	95.87%
OATP1B3 inhibitior	+	0.9241	92.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9489	94.89%
P-glycoprotein inhibitior	-	0.9857	98.57%
P-glycoprotein substrate	-	0.9575	95.75%
CYP3A4 substrate	-	0.7981	79.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6625	66.25%
CYP3A4 inhibition	-	0.9660	96.60%
CYP2C9 inhibition	-	0.9141	91.41%
CYP2C19 inhibition	-	0.9389	93.89%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9966	99.66%
CYP inhibitory promiscuity	-	0.9023	90.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.6900	69.00%
Eye corrosion	+	0.8300	83.00%
Eye irritation	+	0.9927	99.27%
Skin irritation	-	0.5672	56.72%
Skin corrosion	-	0.9668	96.68%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6229	62.29%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6323	63.23%
skin sensitisation	+	0.9147	91.47%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.8300	83.00%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8369	83.69%
Estrogen receptor binding	-	0.9141	91.41%
Androgen receptor binding	-	0.9489	94.89%
Thyroid receptor binding	-	0.8395	83.95%
Glucocorticoid receptor binding	-	0.8954	89.54%
Aromatase binding	-	0.9242	92.42%
PPAR gamma	-	0.9204	92.04%
Honey bee toxicity	-	0.9745	97.45%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.4902	49.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.38%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.41%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.56%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	81.90%	83.82%

Plants that contains it

• Aspalathus linearis
• Capillipedium parviflorum
• Cedronella canariensis

Cross-Links

• PubChem: 11513
• LOTUS: LTS0246724
• wikiData: Q15298225