Mrv1909 09102020132D          

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M  END
> <DATABASE_ID>
DB11369

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)CNC(=O)CNC(=O)C1=C2C=CC=CC2=C(C=C1)C1=NOC(C1)(C1=CC(=CC(Cl)=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)

> <INCHI_KEY>
OXDDDHGGRFRLEE-UHFFFAOYSA-N

> <FORMULA>
C26H17ClF9N3O3

> <MOLECULAR_WEIGHT>
625.88

> <EXACT_MASS>
625.0814726

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4805618796586044e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
51.312579225356345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl}naphthalen-1-yl)formamido]-N-(2,2,2-trifluoroethyl)acetamide

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.915280012333334

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.164660139063715

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.571381816388833

> <JCHEM_PKA_STRONGEST_BASIC>
1.3077382130496669

> <JCHEM_POLAR_SURFACE_AREA>
79.79

> <JCHEM_REFRACTIVITY>
131.98500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11369

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Afoxolaner

> <SYNONYMS>
Afoxolaner

> <INTERNATIONAL_BRANDS>
Nexgard

$$$$