342
  Mrv0541 02231214362D          

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    2.0930   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0615    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4740    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00342

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3

> <INCHI_KEY>
InChIKey=GUGOEEXESWIERI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.44921245706173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
471.313729561

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H41NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-ol

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.4791090759999985

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MASS>
471.6734

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.524962934427215

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.197068104137273

> <JCHEM_PKA_STRONGEST_BASIC>
9.02298591531735

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
146.26740000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terfenadine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00342

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Terfenadine

> <SYNONYMS>
(RS)-1-(4-tert-butylphenyl)-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}-butan-1-ol; Terfenadin; Terfenadina; Terfénadine; Terfenadine; Terfenadinum

> <BRANDS>
Bronal; Daylert; Seldane; Servinin; Teldane; Terfed; Terfenadin AL; Terfenadine FLX; Terfin; Ternadin; Trexyl; Triludan

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