ID: ALA4282415

Max Phase: Preclinical

Molecular Formula: C16H22O3

Molecular Weight: 262.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C2C[C@@]3(C)[C@H](C[C@@]2(O)CC1=O)C(=O)CC[C@@H]3C

Standard InChI:  InChI=1S/C16H22O3/c1-9-4-5-13(17)12-7-16(19)8-14(18)10(2)11(16)6-15(9,12)3/h9,12,19H,4-8H2,1-3H3/t9-,12+,15+,16+/m0/s1

Standard InChI Key:  MXDCEXOMPIANQE-XISDLREQSA-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: 262.35

Molecular Weight (Monoisotopic): 262.1569

AlogP: 2.42

#Rotatable Bonds: 0

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.92

CX Basic pKa:

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: 2.49

References

1. Castro SJ, García ME, Padrón JM, Navarro-Vázquez A, Gil RR, Nicotra VE..  (2018)  Phytochemical Study of Senecio volckmannii Assisted by CASE-3D with Residual Dipolar Couplings and Isotropic 1H/13C NMR Chemical Shifts.,  81  (11): [PMID:30359016] [10.1021/acs.jnatprod.8b00162]

Source

Source(1):

• Scientific Literature