Mrv0541 08261312272D          

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M  END
> <DATABASE_ID>
DBSALT000165

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.CNC(=O)C1=NC=CC(OC2=CC=C(NC(O)=NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
IVDHYUQIDRJSTI-UHFFFAOYSA-N

> <FORMULA>
C28H24ClF3N4O6S

> <MOLECULAR_WEIGHT>
637.027

> <EXACT_MASS>
636.105717532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010880207110096904

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12665651785447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]-C-hydroxycarbonimidoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide; 4-methylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.958392262916039

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.954697396318073

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.2021418286115715

> <JCHEM_PKA_STRONGEST_BASIC>
15.041024472688628

> <JCHEM_POLAR_SURFACE_AREA>
95.84

> <JCHEM_REFRACTIVITY>
115.27340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000165

> <NAME>
Sorafenib tosylate

> <DRUG_DRUGBANK_ID>
DB00398

> <DRUG_NAME>
Sorafenib

> <CAS_NUMBER>
475207-59-1

> <UNII>
5T62Q3B36J

$$$$