Mrv2304 02122421242D          

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    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003493

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.CCO[C@H]1CCN(CC2=C(OC)C=C(C)C3=C2C=CN3)[C@@H](C1)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O4.ClH.H2O/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3;;/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29);1H;1H2/t19-,22-;;/m0../s1

> <INCHI_KEY>
JUWBBUFSAGEROP-VVJLZRNGSA-N

> <FORMULA>
C25H33ClN2O5

> <MOLECULAR_WEIGHT>
477.0

> <EXACT_MASS>
476.2077999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9998731776746939

> <JCHEM_AVERAGE_POLARIZABILITY>
47.46204199740146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid hydrate hydrochloride

> <JCHEM_LOGP>
1.4004328497696144

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.0378344942822

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.697424671402904

> <JCHEM_PKA_STRONGEST_BASIC>
8.752455177135307

> <JCHEM_POLAR_SURFACE_AREA>
74.78999999999999

> <JCHEM_REFRACTIVITY>
121.9547

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003493

> <NAME>
Iptacopan hydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB16200

> <DRUG_NAME>
Iptacopan

> <CAS_NUMBER>
2447007-60-3

> <UNII>
XW5CK7C6YH

$$$$