(penta-1,3-diyn-1-yl)benzene - Compound Card

(penta-1,3-diyn-1-yl)benzene

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(penta-1,3-diyn-1-yl)benzene

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Alkyne
Canonical Smiles CC#CC#Cc1ccccc1
InChI InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,1H3
InChIKey ACPMYIIORVILBG-UHFFFAOYSA-N
Formula C11H8
HBA 0
HBD 0
MW 140.18
Rotatable Bonds 0
TPSA 0.0
LogP 2.06
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 0.09
Exact Mass 140.06
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Artemisia monosperma Asteraceae Plantae 72348

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: 10983572
Kegg Ligand: C17796
Chebi: 81344
Nmrshiftdb2: 70016087

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 140.18 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-3.9
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.9
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.85

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.99
Plasma Protein Binding
40.38
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
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
7.34
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
2.07
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.39
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.22
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
4.95
Rat (Acute)
1.67
Rat (Chronic Oral)
1.76
Fathead Minnow
4.26
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
241.18
Hydration Free Energy
-0.86
Log(D) at pH=7.4
3.63
Log(P)
4.3
Log S
-3.25
Log(Vapor Pressure)
-0.81
Melting Point
30.81
pKa Acid
12.46
pKa Basic
4.69
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.8302
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.8302
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.8051
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.8051
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.8011
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.8011
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7952
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7952
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7909
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7909
Histone deacetylase-like amidohydrolase Q70I53 HDAH_ALCSD Alcaligenes sp.) 2 0.7885
Histone deacetylase-like amidohydrolase Q70I53 HDAH_ALCSD Alcaligenes sp.) 2 0.7885
Histone deacetylase-like amidohydrolase Q70I53 HDAH_ALCSD Alcaligenes sp.) 2 0.7796
Histone deacetylase-like amidohydrolase Q70I53 HDAH_ALCSD Alcaligenes sp.) 2 0.7796
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 2 0.7721
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 2 0.7721
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 2 0.7703
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 2 0.7703
Hexokinase-4 P35557 HXK4_HUMAN Homo sapiens 2 0.7700
Hexokinase-4 P35557 HXK4_HUMAN Homo sapiens 2 0.7700
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7651
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7651
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7580
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7580
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7508
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7508
HTH-type transcriptional regulator EthR P9WMC1 ETHR_MYCTU Mycobacterium tuberculosis 2 0.7500
HTH-type transcriptional regulator EthR P9WMC1 ETHR_MYCTU Mycobacterium tuberculosis 2 0.7500
HTH-type transcriptional regulator EthR P9WMC1 ETHR_MYCTU Mycobacterium tuberculosis 2 0.7499
HTH-type transcriptional regulator EthR P9WMC1 ETHR_MYCTU Mycobacterium tuberculosis 2 0.7499
Cytochrome P450 S6BVH1 S6BVH1_RHOER Rhodococcus erythropolis 2 0.7459
Cytochrome P450 S6BVH1 S6BVH1_RHOER Rhodococcus erythropolis 2 0.7459
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7442
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7442
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7439
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7439
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7238
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7238
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7201
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7201
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7200
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7200

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