ID: ALA404632

Max Phase: Preclinical

Molecular Formula: C49H68O12

Molecular Weight: 849.07

Molecule Type: Small molecule

Representations

Synonyms (1): Hydrocortisone 21-Hemipimelate
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C

Standard InChI:  InChI=1S/C49H68O12/c1-44-18-14-30(50)22-28(44)10-12-32-34-16-20-48(58,46(34,3)24-36(52)42(32)44)38(54)26-60-40(56)8-6-5-7-9-41(57)61-27-39(55)49(59)21-17-35-33-13-11-29-23-31(51)15-19-45(29,2)43(33)37(53)25-47(35,49)4/h22-23,32-37,42-43,52-53,58-59H,5-21,24-27H2,1-4H3/t32-,33-,34-,35-,36-,37-,42+,43+,44-,45-,46-,47-,48-,49-/m0/s1

Standard InChI Key:  HNXBFWOGLZGAQJ-DBFRINACSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 849.07

Molecular Weight (Monoisotopic): 848.4711

AlogP: 5.63

#Rotatable Bonds: 12

Polar Surface Area: 201.80

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.31

CX Basic pKa:

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 0

Heavy Atoms: 61

QED Weighted: 0.14

Np Likeness Score: 0.97

References

1. Baert B, Deconinck E, Van Gele M, Slodicka M, Stoppie P, Bodé S, Slegers G, Vander Heyden Y, Lambert J, Beetens J, De Spiegeleer B..  (2007)  Transdermal penetration behaviour of drugs: CART-clustering, QSPR and selection of model compounds.,  15  (22): [PMID:17827020] [10.1016/j.bmc.2007.07.050]

Source

Source(1):

• Scientific Literature