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Name |
(2S,10R)-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione
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Molecular Formula | C27H32O5 | |
IUPAC Name* |
(2S,10R)-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione
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SMILES |
C[C@]12CCC(=O)C(C1CC[C@@]3(C2CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)C)(C)C
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InChI |
InChI=1S/C27H32O5/c1-25(2)21-10-13-27(4)22(26(21,3)12-11-23(25)28)14-18-20(32-27)15-19(31-24(18)29)16-6-8-17(30-5)9-7-16/h6-9,15,21-22H,10-14H2,1-5H3/t21?,22?,26-,27+/m0/s1
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InChIKey |
YKIBSZXLXSOWFC-MSIWLXHVSA-N
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Synonyms |
Arisugacin G
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CAS | NA | |
PubChem CID | 101021168 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 436.5 | ALogp: | 4.8 |
HBD: | 0 | HBA: | 5 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 61.8 | Aromatic Rings: | 5 |
Heavy Atoms: | 32 | QED Weighted: | 0.609 |
Caco-2 Permeability: | -4.86 | MDCK Permeability: | 0.00002070 |
Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.295 |
30% Bioavailability (F30%): | 0.985 |
Blood-Brain-Barrier Penetration (BBB): | 0.086 | Plasma Protein Binding (PPB): | 96.61% |
Volume Distribution (VD): | 1.076 | Fu: | 2.71% |
CYP1A2-inhibitor: | 0.277 | CYP1A2-substrate: | 0.911 |
CYP2C19-inhibitor: | 0.363 | CYP2C19-substrate: | 0.844 |
CYP2C9-inhibitor: | 0.398 | CYP2C9-substrate: | 0.927 |
CYP2D6-inhibitor: | 0.2 | CYP2D6-substrate: | 0.91 |
CYP3A4-inhibitor: | 0.452 | CYP3A4-substrate: | 0.488 |
Clearance (CL): | 7.459 | Half-life (T1/2): | 0.124 |
hERG Blockers: | 0.095 | Human Hepatotoxicity (H-HT): | 0.459 |
Drug-inuced Liver Injury (DILI): | 0.602 | AMES Toxicity: | 0.008 |
Rat Oral Acute Toxicity: | 0.268 | Maximum Recommended Daily Dose: | 0.75 |
Skin Sensitization: | 0.042 | Carcinogencity: | 0.157 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
Respiratory Toxicity: | 0.968 |