Hygrine - Compound Card

Hygrine

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Hygrine

Structure
Zoomed Structure
  • Family: Plantae - Solanaceae
  • Kingdom: Plantae
  • Class: Alkaloid
Canonical Smiles CC(=O)C[C@H]1CCCN1C
InChI InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1
InChIKey ADKXZIOQKHHDNQ-MRVPVSSYSA-N
Formula C8H15NO
HBA 2
HBD 0
MW 141.21
Rotatable Bonds 2
TPSA 20.31
LogP 1.06
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 10
Formal Charge 0
Fraction CSP3 0.88
Exact Mass 141.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Datura stramonium Solanaceae Plantae 4076

Showing of synonyms

  • El Bazaoui A, Bellimam MA, et al. (2011). Nine new tropane alkaloids from Datura stramonium L. identified by GC/MS. Fitoterapia,2011,82(2),193-197. [View] [PubMed]
Pubchem: 440933
Kegg Ligand: C06179
Chebi: 46750
Nmrshiftdb2: 60027293
Metabolights: MTBLC46750

No compound-protein relationship available.

Structure

SMILES: C1CCNC1

Level: 0

Mol. Weight: 141.21 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.75
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.25
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.53

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
-0.14
Plasma Protein Binding
19.01
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
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
12.55
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.21
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.64
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.31
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
0.79
Rat (Acute)
2.15
Rat (Chronic Oral)
1.53
Fathead Minnow
3.02
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
205.97
Hydration Free Energy
-7.21
Log(D) at pH=7.4
-1.05
Log(P)
-0.1
Log S
0.54
Log(Vapor Pressure)
-0.95
Melting Point
2.44
pKa Acid
9.77
pKa Basic
7.38
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Cyclomaltodextrin glucanotransferase P05618 CDGT_BACS0 Bacillus sp 2 0.7078
Cyclomaltodextrin glucanotransferase P05618 CDGT_BACS0 Bacillus sp 2 0.7078
Aminotransferase class I and II C7REB0 C7REB0_ANAPD Anaerococcus prevotii 2 0.7010
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 2 0.7010
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 2 0.7010
Aspartate aminotransferase, mitochondrial Q385Q9 Q385Q9_TRYB2 Trypanosoma brucei brucei 2 0.7010
Aminotransferase class I and II C7REB0 C7REB0_ANAPD Anaerococcus prevotii 2 0.7010
Aspartate aminotransferase, mitochondrial Q385Q9 Q385Q9_TRYB2 Trypanosoma brucei brucei 2 0.7010

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