Millaurine - Compound Card

Millaurine

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Millaurine

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Alkaloid
    • Subclass: Guanidine Alkaloid
Canonical Smiles OC1CC2=C(C(C1)(C)C)C(=O)c1c2nc(N)nc1C
InChI InChI=1S/C14H17N3O2/c1-6-9-11(17-13(15)16-6)8-4-7(18)5-14(2,3)10(8)12(9)19/h7,18H,4-5H2,1-3H3,(H2,15,16,17)
InChIKey UPOMXYDFRGDTHB-UHFFFAOYSA-N
Formula C14H17N3O2
HBA 5
HBD 2
MW 259.31
Rotatable Bonds 0
TPSA 89.1
LogP 1.5
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 19
Formal Charge 0
Fraction CSP3 0.5
Exact Mass 259.13
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Millettia barteri Leguminosae/Fabaceae Plantae 3089736

Showing of synonyms

  • Havyarimana L, Ndendoung ST, et al. (2012). Chemical constituents of Millettia barteri and their antimicrobial and antioxidant activities.. Pharmaceutical biology,2012, 50(2), 141-146. [View] [PubMed]
Pubchem: 56946887
Nmrshiftdb2: 60053181

No compound-protein relationship available.

Structure

SMILES: c1ncnc(c12)C3=C(C2=O)CCCC3

Level: 0

Mol. Weight: 259.31 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.59
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.610
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.9

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.350
Plasma Protein Binding
28.88
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
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
7.230
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.140
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.620
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.420
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
3.780
Rat (Acute)
2.670
Rat (Chronic Oral)
1.960
Fathead Minnow
3.950
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
369.790
Hydration Free Energy
-10.640
Log(D) at pH=7.4
1.760
Log(P)
1.01
Log S
-2.92
Log(Vapor Pressure)
-7.15
Melting Point
243.19
pKa Acid
7.91
pKa Basic
3.78
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.9155
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.9110
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8708
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7896
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7876
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7864
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7668
DNA polymerase III subunit epsilon P03007 DPO3E_ECOLI Escherichia coli 3 0.7640
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7599
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 3 0.7571
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7568
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7451
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7440
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7335
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7272
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7260
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7230
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7128

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