Mrv1909 03082014572D          

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M  END
> <DATABASE_ID>
DB15640

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1OC1CCCC1)C(CC(N)=O)N1C(=O)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)

> <INCHI_KEY>
DDYUBCCTNHWSQM-UHFFFAOYSA-N

> <FORMULA>
C23H24N2O5

> <MOLECULAR_WEIGHT>
408.454

> <EXACT_MASS>
408.168521881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7212866871561458e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
42.703087367041746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(cyclopentyloxy)-4-methoxyphenyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.648752057666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.493268504576205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3098323296279903

> <JCHEM_POLAR_SURFACE_AREA>
98.93

> <JCHEM_REFRACTIVITY>
110.44009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1R)-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15640

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CDC-801

$$$$