(4S)-phorenol - Compound Card

(4S)-phorenol

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(4S)-phorenol

Structure
Zoomed Structure
  • Family: Plantae - Solanaceae
  • Kingdom: Plantae
  • Class: Endione
    • Subclass: Cyclic Endione
Canonical Smiles O[C@@H]1C=C(C)C(=O)C(C1)(C)C
InChI InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7,10H,5H2,1-3H3/t7-/m1/s1
InChIKey CZWSBAFIAZKCRV-SSDOTTSWSA-N
Formula C9H14O2
HBA 2
HBD 1
MW 154.21
Rotatable Bonds 0
TPSA 37.3
LogP 1.29
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 154.1
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Marchantia polymorpha Marchantiaceae Plantae 3197
2 Nicotiana tabacum Solanaceae Plantae 4097

Showing of synonyms

  • Hegazy M.E, Hirata T, et al. (2008). Ketoisophorone Transformation by Marchantia polymorpha and Nicotiana tabacum Cultured Cells. Zeitschrift fur Naturforschung. C, Journal of biosciences, 2008, 63(5-6), 403-8. [View] [PubMed]
Pubchem: 10419390
Nmrshiftdb2: 60024842

No compound-protein relationship available.

Structure

SMILES: O=C1C=CCCC1

Level: 0

Mol. Weight: 154.21 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.63
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.84
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.72

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.15
Plasma Protein Binding
23.69
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-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
7.16
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.52
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.09
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.95
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
0.1
Rat (Acute)
1.89
Rat (Chronic Oral)
1.66
Fathead Minnow
3.28
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
225.57
Hydration Free Energy
-7.64
Log(D) at pH=7.4
1.07
Log(P)
1.41
Log S
-0.64
Log(Vapor Pressure)
-1.51
Melting Point
56.35
pKa Acid
10.58
pKa Basic
4.98
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8687
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8420
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7389
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 2 0.7332
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7177
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7158
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7126
Gibberellin receptor GID1 Q6L545 GID1_ORYSJ Oryza sativa subsp. japonica 3 0.7104

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