4-Methylcyclohexanol

Details

• Internal ID: b9cf4304-9598-4a80-b7e6-05fa19eb2a8c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: 4-methylcyclohexan-1-ol
• InChI: InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3
• InChI Key: MQWCXKGKQLNYQG-UHFFFAOYSA-N
• Popularity: 224 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O
• Molecular Weight: 114.19 g/mol
• Exact Mass: 114.104465066 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• trans-4-Methylcyclohexanol
• cis-4-Methylcyclohexanol
• 589-91-3
• 7731-29-5
• 7731-28-4
• 4-methylcyclohexan-1-ol
• Cyclohexanol, 4-methyl-
• Cyclohexanol, 4-methyl-, trans-
• 1-Methyl-4-cyclohexanol
• 4-methylcyclohexyl alcohol
• Cyclohexanol, 4-methyl-, cis-
• 4-Methylhexalin
• Hexahydro-p-cresol
• MFCD00001449
• ZLJ21O6WVR
• 4-Methylcyclohexanol, cis-
• Trans 4-Methyl cyclohexanol
• 4-Methylcyclohexanol, trans-
• Cis-4-Methylcyclohexanol98%
• (1r,4r)-4-methylcyclohexanol
• (1s,4s)-4-methylcyclohexanol
• 1UK9W4X7H9
• JUW70559WV
• NSC-3714
• MFCD00064171
• Methyl cyclohexanol
• p-Methylcyclohexanol
• NSC 3714
• EINECS 209-664-8
• EINECS 231-789-1
• EINECS 231-790-7
• ?4-Methylcyclohexanol
• 4-methyl-1-cyclohexanol
• ACIDRED13
• AI3-01169
• 4-Methylcyclohexanol,c&t
• UNII-ZLJ21O6WVR
• cis-4-Methyl-cyclohexanol
• 4-methyl-cyclohexan-1-ol
• trans-4-methyl-cyclohexanol
• UNII-1UK9W4X7H9
• UNII-JUW70559WV
• SCHEMBL11799
• 4-Methyl cyclohexanol, cis-
• 4-Methylcyclohexanol, (E)-
• 4-Methylcyclohexanol, (Z)-
• 1-hydroxy-4-methylcyclohexane
• SCHEMBL178952
• SCHEMBL181159
• SCHEMBL441286
• 4-Methylcyclohexanol cis+trans
• trans-4-methylcyclohexan-1-ol
• 4-Methyl cyclohexanol, trans-
• SCHEMBL7909834
• cis-4-Methylcyclohexanol, 98%
• DTXSID0060434
• 4-CHLOROMERCURIBENZOICACID
• BDBM36145
• BDBM36193
• NSC3714
• trans-4-Methylcyclohexanol, 97%
• DTXSID301032962
• DTXSID701032964
• (1r,4r)-4-methylcyclohexan-1-ol
• AM9714
• MFCD00064170
• AKOS000119784
• AKOS017343697
• AKOS025295736
• SB66832
• SB84127
• 4-Methylcyclohexanol, cis + trans, 98%
• AS-60626
• SY043391
• CS-0059254
• CS-0180937
• CS-0180938
• FT-0619074
• FT-0636583
• FT-0636584
• M0196
• M0353
• M0354
• 4-Methylcyclohexanol,mixture of cis and trans
• EN300-19924
• D73186
• D91323
• A832098
• A839037
• A914444
• ethyl2,6-dichloro-5-fluoropyridine-3-carboxylate
• Q-200498
• Q2233075
• 4-Methylcyclohexanol, purum, cis+trans, >=98.0% (GC)
• F8880-5214
• Z104476106

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.6571	65.71%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6190	61.90%
OATP2B1 inhibitior	-	0.8433	84.33%
OATP1B1 inhibitior	+	0.9725	97.25%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9849	98.49%
P-glycoprotein inhibitior	-	0.9875	98.75%
P-glycoprotein substrate	-	0.9734	97.34%
CYP3A4 substrate	-	0.6852	68.52%
CYP2C9 substrate	-	0.7877	78.77%
CYP2D6 substrate	-	0.6998	69.98%
CYP3A4 inhibition	-	0.9709	97.09%
CYP2C9 inhibition	-	0.9349	93.49%
CYP2C19 inhibition	-	0.9454	94.54%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	-	0.7710	77.10%
CYP2C8 inhibition	-	0.9948	99.48%
CYP inhibitory promiscuity	-	0.9772	97.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.7175	71.75%
Eye corrosion	+	0.9182	91.82%
Eye irritation	+	0.9875	98.75%
Skin irritation	+	0.9305	93.05%
Skin corrosion	+	0.6848	68.48%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6814	68.14%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.7547	75.47%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.8008	80.08%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.6769	67.69%
Acute Oral Toxicity (c)	III	0.8266	82.66%
Estrogen receptor binding	-	0.8826	88.26%
Androgen receptor binding	-	0.9176	91.76%
Thyroid receptor binding	-	0.8602	86.02%
Glucocorticoid receptor binding	-	0.8773	87.73%
Aromatase binding	-	0.8297	82.97%
PPAR gamma	-	0.9563	95.63%
Honey bee toxicity	-	0.9155	91.55%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.6642	66.42%

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	90.15%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.21%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	86.82%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.92%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.85%	92.94%

Plants that contains it

• Cedronella canariensis

Cross-Links

• PubChem: 11524
• LOTUS: LTS0238609
• wikiData: Q2233075