1-deoxyinositol - Compound Card

1-deoxyinositol

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1-deoxyinositol

Structure
Zoomed Structure
  • Family: Plantae - Ebenaceae
  • Kingdom: Plantae
  • Class: Sugar
    • Subclass: Carboxylic Sugar
Canonical Smiles OC1CC(O)C(C(C1O)O)O
InChI InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2
InChIKey IMPKVMRTXBRHRB-UHFFFAOYSA-N
Formula C6H12O5
HBA 5
HBD 5
MW 164.16
Rotatable Bonds 0
TPSA 101.15
LogP -2.81
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 164.07
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Diospyros gracilescens Ebenaceae Plantae 1317787

Showing of synonyms

  • Njanpa CAN, Wouamba SCN, et al. (2021). Bio-guided isolation of anti-leishmanial natural products from Diospyros gracilescens L. (Ebenaceae).. BMC complementary medicine and therapies,2021, 21(1), 106. [View] [PubMed]
Pubchem: 101715
Nmrshiftdb2: 60021653

No compound-protein relationship available.

Structure

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 164.16 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.12
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-2.32
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.52

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.51
Plasma Protein Binding
7.85
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
Non-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
1.85
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.94
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
2.58
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.88
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
0.45
Rat (Acute)
0.82
Rat (Chronic Oral)
2.98
Fathead Minnow
0.77
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
396.82
Hydration Free Energy
-22.93
Log(D) at pH=7.4
-2.5
Log(P)
-2.8
Log S
-0.1
Log(Vapor Pressure)
-10.4
Melting Point
158.77
pKa Acid
9.19
pKa Basic
3.49
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.9152
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.8082
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.8054
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8051
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7576
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.7451
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.7263

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