Crotonaldehyde - Compound Card

Crotonaldehyde

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Crotonaldehyde

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Aldehyde
Canonical Smiles C/C=C/C=O
InChI InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
InChIKey MLUCVPSAIODCQM-NSCUHMNNSA-N
Formula C4H6O
HBA 1
HBD 0
MW 70.09
Rotatable Bonds 1
TPSA 17.07
LogP 0.76
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 5
Formal Charge 0
Fraction CSP3 0.25
Exact Mass 70.04
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Artemisia judaica Asteraceae Plantae 205369

Showing of synonyms

  • Saleh, MA (1985). Volatile components of Artemitisia monosperma and Artemisia judaica growing in Egyptian deserts.. Biochemical Systematics and Ecology,1985,13(3),265-269. [View]
Pubchem: 447466
Kegg Ligand: C19377
Chebi: 41607
Nmrshiftdb2: 10015860
Drugbank: DB04381
Pdb Ligand: CRD
Bindingdb: 50318489
CPRiL: 21575

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.12
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.27
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.29

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.08
Plasma Protein Binding
10.35
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
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.32
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
-0.51
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.89
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.93
Micronucleos
Toxic
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
3.7
Rat (Acute)
2.39
Rat (Chronic Oral)
1.75
Fathead Minnow
4.11
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
98.04
Hydration Free Energy
-4.11
Log(D) at pH=7.4
0.91
Log(P)
0.67
Log S
0.15
Log(Vapor Pressure)
1.43
Melting Point
-68.84
pKa Acid
8.4
pKa Basic
-0.23
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 0.8543
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8543
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7905
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7905
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7653
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7653
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7646
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7646
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7573
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7573
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7537
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7537
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7517
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7517
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7446
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7446
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7415
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7415
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7339
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7339
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7309
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7309
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7224
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7224
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7204
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7204
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7177
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7177
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7107
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7107
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7093
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7093
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7032
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7032

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