Mrv0541 02231217382D          

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M  END
> <DATABASE_ID>
DB04373

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)NC(=O)C1=CC=CC(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N3O4/c1-21(2)16-27(34-32(38)25-14-9-15-26(33)18-25)19-29(36)28(17-24-12-6-5-7-13-24)35-30(37)20-39-31-22(3)10-8-11-23(31)4/h5-15,18,21,27-29,36H,16-17,19-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1

> <INCHI_KEY>
WQUBEIMCFHCJCO-AWCRTANDSA-N

> <FORMULA>
C32H41N3O4

> <MOLECULAR_WEIGHT>
531.6856

> <EXACT_MASS>
531.309706815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00018365608656427577

> <JCHEM_AVERAGE_POLARIZABILITY>
59.66125753334062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,5S)-5-[(3-aminophenyl)formamido]-3-hydroxy-7-methyl-1-phenyloctan-2-yl]-2-(2,6-dimethylphenoxy)acetamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.957456738333332

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.479767964457634

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50149348983

> <JCHEM_PKA_STRONGEST_BASIC>
3.264951611906291

> <JCHEM_POLAR_SURFACE_AREA>
113.67999999999999

> <JCHEM_REFRACTIVITY>
156.12969999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04373

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02745

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide

$$$$