ID: ALA18530

Max Phase: Preclinical

Molecular Formula: C23H28O7

Molecular Weight: 416.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)[C@]1(c3cc(OC)c(OC)c(OC)c3)OC[C@H](C2)[C@@H]1CO

Standard InChI:  InChI=1S/C23H28O7/c1-25-18-7-13-6-14-12-30-23(17(14)11-24,16(13)10-19(18)26-2)15-8-20(27-3)22(29-5)21(9-15)28-4/h7-10,14,17,24H,6,11-12H2,1-5H3/t14-,17-,23-/m0/s1

Standard InChI Key:  MQVVZXIGRSYQLF-GJYADEQXSA-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: 416.47

Molecular Weight (Monoisotopic): 416.1835

AlogP: 2.78

#Rotatable Bonds: 7

Polar Surface Area: 75.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.74

Np Likeness Score: 1.01

References

1. LaLonde RT, Ramdayal F, Sarko A, Yanai K, Zhang M..  (2003)  Modes of methyleneoxy bridging and their effect on tetrahydronaphthalene lignan cytotoxicity.,  46  (7): [PMID:12646028] [10.1021/jm020158p]

Source

Source(1):

• Scientific Literature