(S)-3-Ethyl-4-methylpentanol

Details

• Internal ID: cb8fa352-b6fd-4982-9005-d5e9745df325
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: (3S)-3-ethyl-4-methylpentan-1-ol
• SMILES (Canonical): CCC(CCO)C(C)C
• SMILES (Isomeric): CC[C@@H](CCO)C(C)C
• InChI: InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1
• InChI Key: RWIFVESHBHTZEM-QMMMGPOBSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈O
• Molecular Weight: 130.23 g/mol
• Exact Mass: 130.135765193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 3-Ethyl-4-methyl-1-pentanol #
• RWIFVESHBHTZEM-QMMMGPOBSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.7487	74.87%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.7006	70.06%
OATP2B1 inhibitior	-	0.8418	84.18%
OATP1B1 inhibitior	+	0.9086	90.86%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9546	95.46%
P-glycoprotein inhibitior	-	0.9847	98.47%
P-glycoprotein substrate	-	0.9066	90.66%
CYP3A4 substrate	-	0.7593	75.93%
CYP2C9 substrate	-	0.8468	84.68%
CYP2D6 substrate	-	0.7359	73.59%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.8997	89.97%
CYP2C19 inhibition	-	0.9254	92.54%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	-	0.7850	78.50%
CYP2C8 inhibition	-	0.9967	99.67%
CYP inhibitory promiscuity	-	0.8720	87.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.7304	73.04%
Eye corrosion	+	0.8583	85.83%
Eye irritation	+	0.9767	97.67%
Skin irritation	+	0.8583	85.83%
Skin corrosion	-	0.9221	92.21%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6139	61.39%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6173	61.73%
skin sensitisation	+	0.8250	82.50%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5885	58.85%
Acute Oral Toxicity (c)	III	0.8977	89.77%
Estrogen receptor binding	-	0.9080	90.80%
Androgen receptor binding	-	0.8817	88.17%
Thyroid receptor binding	-	0.8786	87.86%
Glucocorticoid receptor binding	-	0.8736	87.36%
Aromatase binding	-	0.8433	84.33%
PPAR gamma	-	0.9200	92.00%
Honey bee toxicity	-	0.9692	96.92%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.6824	68.24%

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	90.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.62%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	88.81%	87.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.08%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.52%	97.29%

Plants that contains it

• Conioselinum anthriscoides
• Ligusticum officinale
• Nelumbo nucifera
• Uncaria macrophylla
• Vincetoxicum glaucescens
• Vincetoxicum stauntonii

Cross-Links

• PubChem: 59911029
• NPASS: NPC217919
• LOTUS: LTS0159688
• wikiData: Q105246519