Paradoxenoline - Compound Card

Paradoxenoline

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Paradoxenoline

Structure
Zoomed Structure
  • Family: Capparaceae
  • Kingdom: Plantae
  • Class: Alkaloid
Canonical Smiles CC1(CC)CNC(=CO1)O
InChI InChI=1S/C7H13NO2/c1-3-7(2)5-8-6(9)4-10-7/h4,8-9H,3,5H2,1-2H3
InChIKey ZTYZRLKALOHAQG-UHFFFAOYSA-N
Formula C7H13NO2
HBA 3
HBD 2
MW 143.19
Rotatable Bonds 1
TPSA 41.49
LogP 1.13
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 10
Formal Charge 0
Fraction CSP3 0.71
Exact Mass 143.09
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cleome paradoxa Capparaceae Plantae 2650045

Showing of synonyms

  • Abdel-Monem AR (2012). A new alkaloid and a new diterpene from Cleome paradoxa B.Br. (Cleomaceae).. Natural Product Research,2012,26(3),264-269. [View] [PubMed]
Pubchem: 130016429

No compound-protein relationship available.

Structure

SMILES: C1=COCCN1

Level: 0

Mol. Weight: 85.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.29
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.72
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.58

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.11
Plasma Protein Binding
-0.36
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
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
4.79
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.1
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.92
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.78
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
2.3
Rat (Acute)
2.94
Rat (Chronic Oral)
1.83
Fathead Minnow
3.07
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
260.68
Hydration Free Energy
-9.24
Log(D) at pH=7.4
0.46
Log(P)
0.42
Log S
-0.61
Log(Vapor Pressure)
-3.41
Melting Point
98.52
pKa Acid
8.94
pKa Basic
4.11
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7718
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7718
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7379
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7379
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7291
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7291
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7277
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7277
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7071
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7071

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