Propanenitrile - Compound Card

Propanenitrile

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Propanenitrile

Structure
Zoomed Structure
  • Family: Animalia - Apidae
  • Kingdom: Animalia
  • Class: Nitrile
Canonical Smiles CCC#N
InChI InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
InChIKey FVSKHRXBFJPNKK-UHFFFAOYSA-N
Formula C3H5N
HBA 1
HBD 0
MW 55.08
Rotatable Bonds 0
TPSA 23.79
LogP 0.92
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 4
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 55.04
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Apis species Apidae Animalia 7459

Showing of synonyms

  • Boutabet K, Kebsa W, et al. (2011). Polyphenolic fraction of Algerian propolis protects rat kidney against acute oxidative stress induced by doxorubicin. Indian Journal of Nephrology,2011,21(2),101-106. [View] [PubMed]
Pubchem: 7854
Chebi: 26307
Nmrshiftdb2: 10017066
Pdb Ligand: CNV
CPRiL: 40465

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.33
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.43
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.42

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
-0.14
Plasma Protein Binding
-5.31
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
6.7
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.24
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.6
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.34
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
1.5
Rat (Acute)
2.91
Rat (Chronic Oral)
1.85
Fathead Minnow
3.3
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
99.31
Hydration Free Energy
-3.78
Log(D) at pH=7.4
0.7
Log(P)
0.11
Log S
0.6
Log(Vapor Pressure)
1.63
Melting Point
-93.49
pKa Acid
14.64
pKa Basic
29.7
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 0.8566
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8566
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7619
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7619
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7572
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7572
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7549
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7549
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7528
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7528
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 2 0.7283
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 2 0.7283
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7263
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7263
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7214
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7214
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7194
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7194
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7134
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7134
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 2 0.7123
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 2 0.7123
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7121
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7121
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7113
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7113
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7112
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7112
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 2 0.7067
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 2 0.7067

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