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Name |
armochaetoglobosin I
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Molecular Formula | C32H40N2O4 | |
IUPAC Name* |
5,6-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,20-dione
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SMILES |
CC1=CC2C=CCC(C)C=C(C)C(O)C(O)CCC(=O)C23C(=O)NC(Cc2c[nH]c4ccccc24)C3C1C
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InChI |
InChI=1S/C32H40N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26-27,29-30,33,35,37H,8,12-13,16H2,1-4H3,(H,34,38)/b9-7+,20-14+/t18-,21+,23-,26-,27-,29-,30+,32+/m0/s1
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InChIKey |
PIJSZACUNSKNMK-RUKWKZBOSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 516.68 | ALogp: | 4.6 |
HBD: | 4 | HBA: | 4 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 102.4 | Aromatic Rings: | 5 |
Heavy Atoms: | 38 | QED Weighted: | 0.33 |
Caco-2 Permeability: | -4.923 | MDCK Permeability: | 0.00000497 |
Pgp-inhibitor: | 0.601 | Pgp-substrate: | 0.907 |
Human Intestinal Absorption (HIA): | 0.065 | 20% Bioavailability (F20%): | 0.038 |
30% Bioavailability (F30%): | 0.044 |
Blood-Brain-Barrier Penetration (BBB): | 0.879 | Plasma Protein Binding (PPB): | 95.02% |
Volume Distribution (VD): | 1.311 | Fu: | 3.37% |
CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.716 |
CYP2C19-inhibitor: | 0.742 | CYP2C19-substrate: | 0.697 |
CYP2C9-inhibitor: | 0.476 | CYP2C9-substrate: | 0.942 |
CYP2D6-inhibitor: | 0.405 | CYP2D6-substrate: | 0.855 |
CYP3A4-inhibitor: | 0.944 | CYP3A4-substrate: | 0.692 |
Clearance (CL): | 11.642 | Half-life (T1/2): | 0.072 |
hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.388 |
Drug-inuced Liver Injury (DILI): | 0.129 | AMES Toxicity: | 0.017 |
Rat Oral Acute Toxicity: | 0.84 | Maximum Recommended Daily Dose: | 0.781 |
Skin Sensitization: | 0.024 | Carcinogencity: | 0.031 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
Respiratory Toxicity: | 0.947 |