3,4-dimethylcyclohexanol - Compound Card

3,4-dimethylcyclohexanol

Select a section from the left sidebar

3,4-dimethylcyclohexanol

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Alcohol
Canonical Smiles OC1CCC(C(C1)C)C
InChI InChI=1S/C8H16O/c1-6-3-4-8(9)5-7(6)2/h6-9H,3-5H2,1-2H3
InChIKey ZBAXJUPCYVIBSP-UHFFFAOYSA-N
Formula C8H16O
HBA 1
HBD 1
MW 128.21
Rotatable Bonds 0
TPSA 20.23
LogP 1.8
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 9
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 128.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Launaea resedifolia Asteraceae Plantae 43198

Showing of synonyms

  • Zellagui A, Gherraf N, et al. (2012). Chemical composition and antibacterial activity of the essential oils from Launaea resedifolia L.. Organic and Medicinal Chemistry Letters,2012,2(1),2. [View] [PubMed]
Pubchem: 97960
Chebi: 88852
Nmrshiftdb2: 70004949

No compound-protein relationship available.

Structure

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 128.21 g/mol

Antimicrobial

Absorption

Caco-2 (logPapp)
-4.68
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.520
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.92

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.190
Plasma Protein Binding
14.77
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.420
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.490
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.160
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.430
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
2.560
Rat (Acute)
1.880
Rat (Chronic Oral)
1.900
Fathead Minnow
2.920
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
188.270
Hydration Free Energy
-4.110
Log(D) at pH=7.4
1.140
Log(P)
2.1
Log S
-1.24
Log(Vapor Pressure)
-0.49
Melting Point
1.86
pKa Acid
13.54
pKa Basic
8.44
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8102
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8102
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7786
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7786
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7490
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7490
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7334
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7334
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7201
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7201
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7135
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7135
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7083
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7083
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7001
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7001

Download SDF