Common name
(E,2R)-2-methylhex-4-en-1-ol
IUPAC name
(E,2R)-2-methylhex-4-en-1-ol
SMILES
CC=CCC(CO)C
Common name
(E,2R)-2-methylhex-4-en-1-ol
IUPAC name
(E,2R)-2-methylhex-4-en-1-ol
SMILES
CC=CCC(CO)C
INCHI
InChI=1S/C7H14O/c1-3-4-5-7(2)6-8/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-/m1/s1
FORMULA
C7H14O
Common name
(E,2R)-2-methylhex-4-en-1-ol
IUPAC name
(E,2R)-2-methylhex-4-en-1-ol
Molecular weight
114.185
clogP
1.358
clogS
-0.970
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00005 | Cyclosporine |
|
Antirheumatic Agents; Dermatologic Agents; Immunosuppressive Agents; Antifungal Agents; Enzyme Inhibitors; Antineoplastic and Immunomodulating Agents; Ophthalmologicals; Sensory Organs; Calcineurin Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For treatment of transplant (kidney, liver, and heart) rejection, rheumatoid arthritis, severe psoriasis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1biw_ligand_5_681.mol2 | 1biw | 1 | -5.48 | C(=C\C)/CCCO | 7 |
| 3ipb_ligand_6_7904.mol2 | 3ipb | 1 | -5.34 | OCCC/C=C/C | 7 |
| 1cwb_ligand_3_91.mol2 | 1cwb | 1 | -5.21 | C(C(C)(C)CO)/C=C/C | 9 |
| 2wfj_ligand_3_91.mol2 | 2wfj | 1 | -5.15 | C(=C\C)/C[C@H](CO)C | 8 |
| 1c5f_ligand_3_91.mol2 | 1c5f | 1 | -5.13 | C(O)[C@@H](C/C=C/C)C | 8 |
| 5a0e_ligand_4_3164.mol2 | 5a0e | 1 | -5.11 | [C@@H](C)(C/C=C/C)CO | 8 |
| 1mik_ligand_3_120.mol2 | 1mik | 1 | -5.10 | C(=C\C)/C[C@@H](C)CO | 8 |
| 2z6w_ligand_3_91.mol2 | 2z6w | 1 | -5.10 | C(O)[C@@H](C/C=C/C)C | 8 |
102 ,
11
