Phenylacetonitrile - Compound Card

Phenylacetonitrile

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Phenylacetonitrile

Structure
Zoomed Structure
  • Family: Plantae - Capparaceae
  • Kingdom: Plantae
  • Class: Monoaromatic
Canonical Smiles N#CCc1ccccc1
InChI InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey SUSQOBVLVYHIEX-UHFFFAOYSA-N
Formula C8H7N
HBA 1
HBD 0
MW 117.15
Rotatable Bonds 1
TPSA 23.79
LogP 1.75
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 9
Formal Charge 0
Fraction CSP3 0.12
Exact Mass 117.06
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Gynandropsis gynandra Capparaceae Plantae 190802

Showing of synonyms

  • Lwande W, Ndakala AJ, et al. (1999). Gynandropsis gynandra essential oil and its constituents as tick (Rhipicephalus appendiculatus) repellents. Phytochemistry,1999,50(3),401-405. [View] [PubMed]
Pubchem: 8794
Kegg Ligand: C16074
Chebi: 25979
Nmrshiftdb2: 10005923
Metabolights: MTBLC25979
CPRiL: 33416
Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 117.15 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-3.92
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.670
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.6

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.270
Plasma Protein Binding
39.33
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
Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.220
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.050
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.240
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.430
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
2.620
Rat (Acute)
2.260
Rat (Chronic Oral)
1.830
Fathead Minnow
3.800
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
231.210
Hydration Free Energy
-4.950
Log(D) at pH=7.4
1.780
Log(P)
1.5
Log S
-1.68
Log(Vapor Pressure)
-1.33
Melting Point
-1.63
pKa Acid
11.33
pKa Basic
12.59
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 2 0.8521
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 2 0.8521
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8209
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8209
Prenyltransferase Q4R2T2 Q4R2T2_STRC1 Streptomyces sp 2 0.8006
Prenyltransferase Q4R2T2 Q4R2T2_STRC1 Streptomyces sp 2 0.8006
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7849
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7849
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7771
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7771
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7712
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7712
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7696
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7696
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7666
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7666
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7605
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7605
Cyclic nucleotide-binding domain-containing protein E0RR11 E0RR11_SPITD Spirochaeta thermophila 2 0.7561
Cyclic nucleotide-binding domain-containing protein E0RR11 E0RR11_SPITD Spirochaeta thermophila 2 0.7561
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7548
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7548
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7548
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7548
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7515
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7515
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7514
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7514
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7481
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7481
Nitric oxide synthase 3 P29474 NOS3_HUMAN Homo sapiens 2 0.7478
Nitric oxide synthase 3 P29474 NOS3_HUMAN Homo sapiens 2 0.7478
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7472
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7472
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 2 0.7469
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 2 0.7469
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 2 0.7451
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 2 0.7451
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7417
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7417
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7416
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7416
Gag-Pol polyprotein P03369 POL_HV1A2 Human immunodeficiency virus type 1 group M subtype B 2 0.7415
Gag-Pol polyprotein P03369 POL_HV1A2 Human immunodeficiency virus type 1 group M subtype B 2 0.7415
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7400
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7400
Nicotinamide phosphoribosyltransferase P43490 NAMPT_HUMAN Homo sapiens 2 0.7388
Nicotinamide phosphoribosyltransferase P43490 NAMPT_HUMAN Homo sapiens 2 0.7388
Peroxidase C1A P00433 PER1A_ARMRU Armoracia rusticana 2 0.7385
Peroxidase C1A P00433 PER1A_ARMRU Armoracia rusticana 2 0.7385
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7383
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7383
Lethal factor P15917 LEF_BACAN Bacillus anthracis 2 0.7378
Lethal factor P15917 LEF_BACAN Bacillus anthracis 2 0.7378
Cyclic nucleotide-gated potassium channel mll3241 Q98GN8 CNGK1_RHILO Mesorhizobium japonicum) 2 0.7367
Cyclic nucleotide-gated potassium channel mll3241 Q98GN8 CNGK1_RHILO Mesorhizobium japonicum) 2 0.7367
Metallo-beta-lactamase type 2 C7C422 BLAN1_KLEPN Klebsiella pneumoniae 2 0.7354
Metallo-beta-lactamase type 2 C7C422 BLAN1_KLEPN Klebsiella pneumoniae 2 0.7354
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7318
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7318
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 2 0.7317
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 2 0.7317
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 2 0.7310
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 2 0.7310
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7304
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7304
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7303
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7303
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7302
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7302
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7294
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7294
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 2 0.7288
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 2 0.7288
Purine nucleoside phosphorylase DeoD-type Q5EEL8 DEOD_BACCE Bacillus cereus 2 0.7284
Purine nucleoside phosphorylase DeoD-type Q5EEL8 DEOD_BACCE Bacillus cereus 2 0.7284
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7279
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7279
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7277
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7277
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7256
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7256
Thiazole tautomerase P25053 TENI_BACSU Bacillus subtilis 2 0.7254
Thiazole tautomerase P25053 TENI_BACSU Bacillus subtilis 2 0.7254
Metallo-beta-lactamase type 2 P26918 BLAB_AERHY Aeromonas hydrophila 2 0.7252
Metallo-beta-lactamase type 2 P26918 BLAB_AERHY Aeromonas hydrophila 2 0.7252
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7251
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7251
1-deoxy-D-xylulose 5-phosphate reductoisomerase P45568 DXR_ECOLI Escherichia coli 2 0.7249
1-deoxy-D-xylulose 5-phosphate reductoisomerase P45568 DXR_ECOLI Escherichia coli 2 0.7249
Heat shock cognate 71 kDa protein P11142 HSP7C_HUMAN Homo sapiens 2 0.7242
Heat shock cognate 71 kDa protein P11142 HSP7C_HUMAN Homo sapiens 2 0.7242
Proton-gated ion channel Q7NDN8 GLIC_GLOVI Gloeobacter violaceus 2 0.7239
Proton-gated ion channel Q7NDN8 GLIC_GLOVI Gloeobacter violaceus 2 0.7239
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7220
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7220
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7218
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7218
Snake venom metalloproteinase atrolysin-D P15167 VM1AD_CROAT Crotalus atrox 2 0.7211
Snake venom metalloproteinase atrolysin-D P15167 VM1AD_CROAT Crotalus atrox 2 0.7211
S-methyl-5'-thioadenosine phosphorylase I0B503 I0B503_SCHMA Schistosoma mansoni 2 0.7201
S-methyl-5'-thioadenosine phosphorylase I0B503 I0B503_SCHMA Schistosoma mansoni 2 0.7201
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 2 0.7183
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 2 0.7183
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 2 0.7182
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 2 0.7182
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 2 0.7177
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 2 0.7177
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 2 0.7162
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 2 0.7162
Sulfotransferase 1A1 P50225 ST1A1_HUMAN Homo sapiens 2 0.7160
Sulfotransferase 1A1 P50225 ST1A1_HUMAN Homo sapiens 2 0.7160
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 2 0.7144
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 2 0.7144
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 2 0.7139
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 2 0.7139
Bis(5'-adenosyl)-triphosphatase P49789 FHIT_HUMAN Homo sapiens 2 0.7134
Bis(5'-adenosyl)-triphosphatase P49789 FHIT_HUMAN Homo sapiens 2 0.7134
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7130
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7130
Purine nucleoside phosphorylase DeoD-type O34925 DEOD_BACSU Bacillus subtilis 2 0.7118
Purine nucleoside phosphorylase DeoD-type O34925 DEOD_BACSU Bacillus subtilis 2 0.7118
N-acetyltransferase domain-containing protein Q9HV14 Q9HV14_PSEAE Pseudomonas aeruginosa 2 0.7111
N-acetyltransferase domain-containing protein Q9HV14 Q9HV14_PSEAE Pseudomonas aeruginosa 2 0.7111
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7108
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7108
Heat shock cognate 71 kDa protein P19120 HSP7C_BOVIN Bos taurus 2 0.7099
Heat shock cognate 71 kDa protein P19120 HSP7C_BOVIN Bos taurus 2 0.7099
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7099
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7099
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 2 0.7093
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 2 0.7093
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7086
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7086
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7085
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7085
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7075
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7075
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7074
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7074
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 2 0.7068
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 2 0.7068
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7063
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7063
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7057
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7057
Peptide deformylase 1B, chloroplastic/mitochondrial Q9FUZ2 DEF1B_ARATH Arabidopsis thaliana 2 0.7051
Peptide deformylase 1B, chloroplastic/mitochondrial Q9FUZ2 DEF1B_ARATH Arabidopsis thaliana 2 0.7051
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7045
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7045
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7019
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7019
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7013
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7013
Purine nucleoside phosphorylase Q8I3X4 Q8I3X4_PLAF7 Plasmodium falciparum 2 0.7010
Purine nucleoside phosphorylase Q8I3X4 Q8I3X4_PLAF7 Plasmodium falciparum 2 0.7010
Acidic phospholipase A2 3 P60045 PA2A3_NAJSG Naja sagittifera 2 0.7006
Acidic phospholipase A2 3 P60045 PA2A3_NAJSG Naja sagittifera 2 0.7006

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