Compound information
- Natural Products
- ZC1533041
- Molecular Formula
- C23H30N4O
- Molecular Weight
- 378.24196158 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis[(3R)-1-benzylpyrrolidin-3-yl]urea
- InChI
- InChI=1S/C23H30N4O/c28-23(24-21-11-13-26(17-21)15-19-7-3-1-4-8-19)25-22-12-14-27(18-22)16-20-9-5-2-6-10-20/h1-10,21-22H,11-18H2,(H2,24,25,28)/t21-,22-/m1/s1
- InChI Key
- DHRRYBGWEXUNCC-FGZHOGPDSA-N
- SMILES
- O=C(N[C@@H]1CCN(Cc2ccccc2)C1)N[C@@H]1CCN(Cc2ccccc2)C1
- Source
- ZINC000025045363
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 28 | Ring Count | 4 |
Heteroatom Count | 5 | Rotatable Bond Count | 6 |
Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
Topological Polar Surface Area | 47.61 Å2 | LogP | 3.303 |
LogS | -3.596 | LogD | 2.719 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.143 | Pgp substrate | 0.997 |
HIA | 0.843 | F20 % | 0.688 |
F30 % | 0.089 | Caco-2 | -6.078 |
MDCK | -4.92 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.629 | PPB | 83.795 |
VD | 2.92 | Fu | 1.211 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.649 |
CYP2A6 substrate | 0.808 | CYP2B6 substrate | 0.794 |
CYP2C19 inhibitor | 0.512 | CYP2C19 substrate | 0.665 |
CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.617 |
CYP2C9 substrate | 0.141 | CYP2D6 inhibitor | 0.997 |
CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.115 |
CYP3A4 inhibitor | 0.233 | CYP3A4 substrate | 0.997 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.432 | CL | 11.054 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.283 | Hepatotoxicity | 0.333 |
Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.798 |
FDAMDD | 0.492 | Skin Sensitization | 0.307 |
Carcinogenicity | 0.001 | Eye Corrosion | 0.003 |
Eye Irritation | 0.515 | Respiratory Toxicity | 0.938 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | -0.592 | IGC50 | 3.451 |
LC50FM | 2.793 | LC50DM | -6.917 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.483 | NR-AR-LBD | 0.312 |
NR-AhR | 0.015 | NR-Aromatase | 0.012 |
NR-ER | 0.289 | NR-ER-LBD | 0.301 |
NR-PPAR-gamma | 0.11 | SR-ARE | 0.122 |
SR-ATAD5 | 0.306 | SR-HSE | 0.093 |
SR-MMP | 0.007 | SR-p53 | 0.088 |
Similar covalent drugs
No similar covalent drugs found for this compound.