2,4-Dimethyl-2,4-pentanediol

Details

• Internal ID: 0cc45bf0-c47e-485f-887f-4f159d2d6ea5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2,4-dimethylpentane-2,4-diol
• SMILES (Canonical): CC(C)(CC(C)(C)O)O
• SMILES (Isomeric): CC(C)(CC(C)(C)O)O
• InChI: InChI=1S/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3
• InChI Key: DBTGFWMBFZBBEF-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₆O₂
• Molecular Weight: 132.20 g/mol
• Exact Mass: 132.115029749 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.92
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• RefChem:443957
• 2,4-Dimethyl-2,4-pentanediol
• 24892-49-7
• 2,4-Dimethylpentane-2,4-diol
• MFCD00012306
• SCHEMBL38006
• SCHEMBL2496479
• DBTGFWMBFZBBEF-UHFFFAOYSA-
• DTXSID50179598
• AKOS015912515
• 2,4-Dimethyl-2,4-pentanediol, 99%
• AS-60388
• SY051863
• DB-046568
• CS-0204322
• D1946
• T70643
• Q27462060
• InChI=1/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3
• KP1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9590	95.90%
Caco-2	+	0.7692	76.92%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5013	50.13%
OATP2B1 inhibitior	-	0.8664	86.64%
OATP1B1 inhibitior	+	0.9472	94.72%
OATP1B3 inhibitior	+	0.9622	96.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9370	93.70%
P-glycoprotein inhibitior	-	0.9704	97.04%
P-glycoprotein substrate	-	0.9855	98.55%
CYP3A4 substrate	-	0.7679	76.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7321	73.21%
CYP3A4 inhibition	-	0.8973	89.73%
CYP2C9 inhibition	-	0.8682	86.82%
CYP2C19 inhibition	-	0.7433	74.33%
CYP2D6 inhibition	-	0.9215	92.15%
CYP1A2 inhibition	-	0.8399	83.99%
CYP2C8 inhibition	-	0.9938	99.38%
CYP inhibitory promiscuity	-	0.8886	88.86%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5000	50.00%
Carcinogenicity (trinary)	Non-required	0.6444	64.44%
Eye corrosion	+	0.5641	56.41%
Eye irritation	+	0.9885	98.85%
Skin irritation	+	0.7193	71.93%
Skin corrosion	-	0.5678	56.78%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7368	73.68%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	+	0.6846	68.46%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.8935	89.35%
Nephrotoxicity	+	0.5689	56.89%
Acute Oral Toxicity (c)	III	0.8420	84.20%
Estrogen receptor binding	-	0.8766	87.66%
Androgen receptor binding	-	0.7884	78.84%
Thyroid receptor binding	-	0.7806	78.06%
Glucocorticoid receptor binding	-	0.9005	90.05%
Aromatase binding	-	0.8761	87.61%
PPAR gamma	-	0.8853	88.53%
Honey bee toxicity	-	0.9754	97.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.9098	90.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.00%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.50%	96.09%

Plants that contains it

• Lygodium japonicum

Cross-Links

• PubChem: 141153
• NPASS: NPC73211