ID: ALA4447866

Max Phase: Preclinical

Molecular Formula: C15H26O2

Molecular Weight: 238.37

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CC[C@@]2(O)C(C)(C)C[C@]3(C)CC[C@@H]1[C@]32O

Standard InChI:  InChI=1S/C15H26O2/c1-10-5-8-14(16)12(2,3)9-13(4)7-6-11(10)15(13,14)17/h10-11,16-17H,5-9H2,1-4H3/t10-,11+,13+,14-,15+/m1/s1

Standard InChI Key:  YNXVTFPRRSPPOQ-WKZARQIDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 238.37

Molecular Weight (Monoisotopic): 238.1933

AlogP: 2.72

#Rotatable Bonds: 0

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.97

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: 2.29

References

1. Radulović NS, Mladenović MZ, Stojanović NM, Randjelović PJ, Blagojević PD..  (2019)  Structural Elucidation of Presilphiperfolane-7α,8α-diol, a Bioactive Sesquiterpenoid from Pulicaria vulgaris: A Combined Approach of Solvent-Induced Chemical Shifts, GIAO Calculation of Chemical Shifts, and Full Spin Analysis.,  82  (7): [PMID:31241943] [10.1021/acs.jnatprod.9b00120]

Source

Source(1):

• Scientific Literature