Mrv1652310211602322D          

 16 17  0  0  1  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.5916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12827

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C[C@@H](N)C(O)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m1/s1

> <INCHI_KEY>
ZADWXFSZEAPBJS-SNVBAGLBSA-N

> <FORMULA>
C12H14N2O2

> <MOLECULAR_WEIGHT>
218.256

> <EXACT_MASS>
218.105527699

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.370317544400997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.8616843853371201

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5847882143776375

> <JCHEM_PKA_STRONGEST_BASIC>
9.393174267259962

> <JCHEM_POLAR_SURFACE_AREA>
68.25

> <JCHEM_REFRACTIVITY>
61.09950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(1-methylindol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12827

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Indoximod

> <SYNONYMS>
(2R)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid; 1-methyl-D-tryptophan; D-(+)-1-methyltryptophan; D-1-methyltryptophan; D-1MT; Indoximod

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