3,4-Dimethylcyclohexanol

Details

• Internal ID: 0d5425c3-9abf-4827-8eda-486be3537e73
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: 3,4-dimethylcyclohexan-1-ol
• InChI: InChI=1S/C8H16O/c1-6-3-4-8(9)5-7(6)2/h6-9H,3-5H2,1-2H3
• InChI Key: ZBAXJUPCYVIBSP-UHFFFAOYSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O
• Molecular Weight: 128.21 g/mol
• Exact Mass: 128.120115130 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 5715-23-1
• 3,4-Dimethylcyclohexan-1-ol
• Cyclohexanol, 3,4-dimethyl-
• NSC62034
• EINECS 227-211-2
• HEXAHYDRO-O-4-XYLENOL
• SCHEMBL2163356
• CHEBI:88852
• DTXSID70871143
• BCP30897
• MFCD00001506
• NSC 62034
• NSC-62034
• AKOS006228765
• SB84211
• BS-23017
• CS-0206609
• D0703
• FT-0614378
• 4,4-DICHLORO-3,3-DINITROBENZOPHENONE
• EN300-83956
• F20428
• A869746
• Q27160852
• Z1201617040
• Cyclohexanol, 3,4-dimethyl-; 3,4-Dimethylcyclohexan-1-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.6806	68.06%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6266	62.66%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9582	95.82%
OATP1B3 inhibitior	+	0.9535	95.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9742	97.42%
P-glycoprotein inhibitior	-	0.9836	98.36%
P-glycoprotein substrate	-	0.9382	93.82%
CYP3A4 substrate	-	0.6063	60.63%
CYP2C9 substrate	-	0.7877	78.77%
CYP2D6 substrate	-	0.6998	69.98%
CYP3A4 inhibition	-	0.9547	95.47%
CYP2C9 inhibition	-	0.9447	94.47%
CYP2C19 inhibition	-	0.9650	96.50%
CYP2D6 inhibition	-	0.9488	94.88%
CYP1A2 inhibition	-	0.7829	78.29%
CYP2C8 inhibition	-	0.9610	96.10%
CYP inhibitory promiscuity	-	0.9743	97.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.7215	72.15%
Eye corrosion	+	0.7281	72.81%
Eye irritation	+	0.9305	93.05%
Skin irritation	+	0.8420	84.20%
Skin corrosion	-	0.5257	52.57%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6560	65.60%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.8619	86.19%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.5990	59.90%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6277	62.77%
Acute Oral Toxicity (c)	III	0.9055	90.55%
Estrogen receptor binding	-	0.8418	84.18%
Androgen receptor binding	-	0.8373	83.73%
Thyroid receptor binding	-	0.8300	83.00%
Glucocorticoid receptor binding	-	0.8263	82.63%
Aromatase binding	-	0.8283	82.83%
PPAR gamma	-	0.9529	95.29%
Honey bee toxicity	-	0.9079	90.79%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8515	85.15%

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	91.79%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.03%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.37%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	82.18%	83.82%

Plants that contains it

• Scorzonera laciniata

Cross-Links

• PubChem: 97960
• LOTUS: LTS0146826
• wikiData: Q27160852