Responsive image

Common name

methylBLAHdiol

IUPAC name

methylBLAHdiol

SMILES

N1(C2C3(C(CC1)(CCCC3)c4c(ccc(c4)O)C2)O)C

Common name

methylBLAHdiol

IUPAC name

methylBLAHdiol

SMILES

N1(C2C3(C(CC1)(CCCC3)c4c(ccc(c4)O)C2)O)C

INCHI

InChI=1S/C17H23NO2/c1-18-9-8-16-6-2-3-7-17(16,20)15(18)10-12-4-5-13(19)11-14(12)16/h4-5,11,15,19-20H,2-3,6-10H2,1H3/t15-,16+,17+/m0/s1

FORMULA

C17H23NO2

Responsive image

Common name

methylBLAHdiol

IUPAC name

methylBLAHdiol





Molecular weight

273.370

clogP

2.532

clogS

-3.032

Frequency

0.0003





HBond Acceptor

3

HBond Donor

2

Total Polar
Surface Area

43.7

Number of Rings

4

Rotatable Bond

0

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00476 Butorphanol Responsive image Analgesics; Analgesics, Opioid; Narcotics; Antitussive Agents; Narcotic Antagonists; Cough and Cold Preparations; Respiratory System; Nervous System; Opioids; Opium Alkaloids and Derivatives; Morphinan Derivatives; For the relief of moderate to severe pain.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4mm7_ligand.mol2 4mm7 0.634409 -8.83 OC1(CCCCC1)[C@@H](C[NH+](C)C)c1ccc(O)cc1 20
2zxb_ligand.mol2 2zxb 0.618557 -7.37 c1ccccc1C[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@@H]1O 17
2w6c_ligand.mol2 2w6c 0.591398 -9.14 Oc1cc(ccc1)[C@@]1(CC)C[N@@H+](CCCC1)CCCCCCCCC[NH3+] 27
2w6c_ligand_3_9.mol2 2w6c 0.580645 -7.91 CC[N@H+]1C[C@H](c2cc(ccc2)O)CCCC1 16
2w6c_ligand_2_1.mol2 2w6c 0.580645 -7.65 c1(cc(ccc1)[C@H]1C[N@@H+](CCCC1)C)O 15
2w6c_ligand_1_0.mol2 2w6c 0.580645 -7.53 c1(cc(ccc1)[C@H]1C[NH2+]CCCC1)O 14
3ejs_ligand.mol2 3ejs 0.568627 -8.64 O[C@H]1[C@H]2[N@@H+](C[C@@H](O)[C@H]2O)[C@H](CC1)CCc1ccc(C(C)(C)C)cc1 25
3ejt_ligand.mol2 3ejt 0.568627 -8.61 O[C@H]1[C@H]2[N@@H+](C[C@@H](O)[C@H]2O)[C@@H](CC1)CCc1ccc(C(C)(C)C)cc1 25
4dk8_ligand_3_28.mol2 4dk8 0.56701 -7.83 c1(ccccc1)[C@H](O)[C@H]1CCC[N@H+]1CC 15
102 , 11