Cyclopropane-1,1,2-trimethyl - Compound Card

Cyclopropane-1,1,2-trimethyl

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Cyclopropane-1,1,2-trimethyl

Structure
Zoomed Structure
  • Family: Plantae - Burseraceae
  • Kingdom: Plantae
  • Class: Cyclopropane Derivative
    • Subclass: Monoterpene
Canonical Smiles CC1CC1(C)C
InChI InChI=1S/C6H12/c1-5-4-6(5,2)3/h5H,4H2,1-3H3
InChIKey BXIIJPAVISPOGI-UHFFFAOYSA-N
Formula C6H12
HBA 0
HBD 0
MW 84.16
Rotatable Bonds 0
TPSA 0.0
LogP 2.05
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 6
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 84.09
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Commiphora quadricincta Burseraceae Plantae 2248429

Showing of synonyms

  • Assad YOH, Torto B, et al. (1997). Seasonal variation in the essential oil composition of Commiphora quadricincta and its effect on the maturation of immature adults of the desert locust, Schistocerca gregaria. Phytochemistry,1997,44(5),833-841. [View] [PubMed]
Pubchem: 138125

No compound-protein relationship available.

Structure

SMILES: C1CC1

Level: 0

Mol. Weight: 84.16 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.28
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.42
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.94

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.23
Plasma Protein Binding
8.1
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-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
9.5
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.04
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.44
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.31
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
2.46
Rat (Acute)
1.6
Rat (Chronic Oral)
1.48
Fathead Minnow
2.88
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
55.08
Hydration Free Energy
0.49
Log(D) at pH=7.4
1.79
Log(P)
2.96
Log S
-3.14
Log(Vapor Pressure)
2.15
Melting Point
-130.57
pKa Acid
15.61
pKa Basic
12.9
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8253
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8253
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7772
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7772
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7751
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7751
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7731
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7731
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7728
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7728
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7718
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7718
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7653
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7653
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7599
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7599
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7596
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7596
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7591
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7591
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7591
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7591
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7568
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7568
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7559
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7559
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7541
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7541
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7538
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7538
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7487
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7487
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7474
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7474
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7472
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7472
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7471
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7471
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7469
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7469
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7464
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7464
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7459
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7459
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7442
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7442
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7430
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7430
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7418
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7418
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7411
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7411
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7397
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7397
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7359
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7359
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7356
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7356
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7330
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7330
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7327
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7327
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7308
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7308
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7308
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7308
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7290
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7290
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7281
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7281
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7280
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7280
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7253
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7253
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7249
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7249
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7230
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7230
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7228
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7228
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7216
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7216
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7216
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7216
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7197
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7197
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7189
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7189
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7175
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7175
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7170
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7170
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7154
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7154
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7152
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7152
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7097
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7097
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7077
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7077
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7033
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7033
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7014
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7014

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