Mrv1718002191819022D          

 19 20  0  0  0  0            999 V2000
   -0.4798   -2.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    1.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13990

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN(CCC)CCC1=CNC2=C1C(O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-12-17-14-6-5-7-15(19)16(13)14/h5-7,12,17,19H,3-4,8-11H2,1-2H3

> <INCHI_KEY>
MZLRMPTVOVJXLW-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O

> <MOLECULAR_WEIGHT>
260.381

> <EXACT_MASS>
260.188863401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.292694248382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(dipropylamino)ethyl]-1H-indol-4-ol

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
2.509507684827491

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.067808931032328

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.098634041047418

> <JCHEM_PKA_STRONGEST_BASIC>
10.664326835290865

> <JCHEM_POLAR_SURFACE_AREA>
39.260000000000005

> <JCHEM_REFRACTIVITY>
80.9683

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-HO-dpt

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13990

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dipropyl-4-hydroxytryptamine

> <SYNONYMS>
3-[2-(Dipropylamino)ethyl]-1H-indol-4-ol; 4-HO-DPT; 4-Hydroxy-N,N-dipropyltryptamine; 4-Hydroxydipropyltryptamine; Deprocin

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