4-Isopropylcyclohexanol

Details

• Internal ID: f0881b88-4620-4de9-9d16-75fb775a98bd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: 4-propan-2-ylcyclohexan-1-ol
• SMILES (Canonical): CC(C)C1CCC(CC1)O
• SMILES (Isomeric): CC(C)C1CCC(CC1)O
• InChI: InChI=1S/C9H18O/c1-7(2)8-3-5-9(10)6-4-8/h7-10H,3-6H2,1-2H3
• InChI Key: DKKRDMLKVSKFMJ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O
• Molecular Weight: 142.24 g/mol
• Exact Mass: 142.135765193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 4621-04-9
• Cyclohexanol, 4-(1-methylethyl)-
• p-Isopropylcyclohexanol
• Cyclohexanol, 4-isopropyl-
• DTXSID2047149
• DTXCID0027149
• NSC-21123
• 3N745V536F
• RefChem:524339
• 225-035-0
• trans-4-Isopropylcyclohexanol
• 15890-36-5
• 4-iso-Propylcyclohexanol
• 22900-08-9
• cis-4-isopropylcyclohexanol
• Cyclohexanol, 4-(1-methylethyl)-, cis-
• Cyclohexanol, 4-(1-methylethyl)-, trans-
• cis-opropylcyclohexanol
• 4-propan-2-ylcyclohexan-1-ol
• Cyclohexanol, p-isopropyl-
• 4-Isopropylcyclohexanol, trans-
• 4-(Propan-2-Yl)Cyclohexan-1-Ol
• (1s,4s)-4-(propan-2-yl)cyclohexan-1-ol
• MFCD00043476
• MFCD02752781
• MFCD13563116
• 4-Isopropylcyclohexanol, cis-
• trans-4-(1-Methylethyl)cyclohexanol
• Q5HS2TR1NE
• 4-isopropylcyclohexan-1-ol
• Cyclohexanol, cis-4-(1-methylethyl)
• 365047QI0X
• Cyclohexanol, trans-4-(1-methylethyl)
• 4-(methylethyl)cyclohexan-1-ol
• UNII-Q5HS2TR1NE
• trans-4-isopropyl cyclohexanol
• CCRIS 8052
• UNII-365047QI0X
• Cyclohexanol, 4-isopropyl-, cis-
• NSC21123
• Cyclohexanol, 4-isopropyl-, trans-
• EINECS 225-035-0
• NSC 21123
• BRN 2322224
• AI3-18156
• SCHEMBL42884
• SCHEMBL766799
• SCHEMBL4882677
• SCHEMBL6656223
• SCHEMBL6757968
• CHEMBL3187028
• UNII-3N745V536F
• CTK8B0904
• WLN: L6TJ AQ DY1&1
• DKKRDMLKVSKFMJ-DTORHVGOSA-N
• BCP30882
• XAA90008
• cis-4-(1-methylethyl)-cyclohexanol
• Tox21_302454
• SBB008023
• AKOS012000610
• AKOS015838432
• FS-3800
• PB40903
• TRA0053820
• NCGC00256716-01
• AS-78970
• BS-43904
• SY102055
• SY117101
• SY223892
• TS-04225
• CAS-4621-04-9
• DB-210664
• (1r,4r)-4-(propan-2-yl)cyclohexan-1-ol
• CS-0154260
• CS-0183516
• CS-0309454
• I0780
• I0782
• NS00012729
• ST50827959
• (1R,4R)-4-ISOPROPYLCYCLOHEXAN-1-OL
• 4-iso-Propylcyclohexanol;Isopropyl cyclohexanol
• D78896
• D84253
• T71864
• EN300-1587692
• EN300-1839792
• 2-06-00-00035 (Beilstein Handbook Reference)
• 4-Isopropylcyclohexanol (cis- and trans- mixture)
• F237941
• I14-62620
• Q27256517
• Q27287024
• Z995158660

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.5281	52.81%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6650	66.50%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9668	96.68%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9693	96.93%
P-glycoprotein inhibitior	-	0.9826	98.26%
P-glycoprotein substrate	-	0.9487	94.87%
CYP3A4 substrate	-	0.6659	66.59%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.6696	66.96%
CYP3A4 inhibition	-	0.9745	97.45%
CYP2C9 inhibition	-	0.9103	91.03%
CYP2C19 inhibition	-	0.9533	95.33%
CYP2D6 inhibition	-	0.9469	94.69%
CYP1A2 inhibition	-	0.8378	83.78%
CYP2C8 inhibition	-	0.9911	99.11%
CYP inhibitory promiscuity	-	0.9745	97.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.7712	77.12%
Eye corrosion	+	0.8793	87.93%
Eye irritation	+	0.9918	99.18%
Skin irritation	+	0.7948	79.48%
Skin corrosion	-	0.6440	64.40%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6160	61.60%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5418	54.18%
skin sensitisation	+	0.7972	79.72%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.8048	80.48%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.7492	74.92%
Acute Oral Toxicity (c)	III	0.8578	85.78%
Estrogen receptor binding	-	0.8984	89.84%
Androgen receptor binding	-	0.8586	85.86%
Thyroid receptor binding	-	0.8102	81.02%
Glucocorticoid receptor binding	-	0.7410	74.10%
Aromatase binding	-	0.8726	87.26%
PPAR gamma	-	0.9247	92.47%
Honey bee toxicity	-	0.8499	84.99%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.3681	36.81%

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	91.59%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.51%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.98%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.87%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.91%	97.23%

Plants that contains it

• Hansenia forbesii
• Hansenia weberbaueriana
• Zingiber mioga

Cross-Links

• PubChem: 20739
• NPASS: NPC144891
• LOTUS: LTS0275680
• wikiData: Q72502274