rac-4-(cycloocta-1,3,5,7-tetraenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5(2H)-one

ID: ALA4594145

Chembl Id: CHEMBL4594145

PubChem CID: 155569684

Max Phase: Preclinical

Molecular Formula: C21H18O4

Molecular Weight: 334.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(O)CC(C2=C/C=C\C=C/C=C\2)c2c(c3ccccc3oc2=O)O1

Standard InChI:  InChI=1S/C21H18O4/c1-21(23)13-16(14-9-5-3-2-4-6-10-14)18-19(25-21)15-11-7-8-12-17(15)24-20(18)22/h2-12,16,23H,13H2,1H3/b3-2-,4-2-,5-3-,6-4-,9-5-,10-6-,14-9+,14-10+

Standard InChI Key:  LMJHSJCEICXGOL-UZDYRDJKSA-N

Alternative Forms

1. Parent:

   

   ALA4594145

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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

Calculated Properties

Molecular Weight: 334.37

Molecular Weight (Monoisotopic): 334.1205

AlogP: 3.98

#Rotatable Bonds: 1

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.21

CX Basic pKa: ┄

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: 1.20

References

1. Xing H, Houston SD, Chen X, Jin DY, Savage GP, Tie JK, Williams CM..  (2019)  Determining the necessity of phenyl ring π-character in warfarin.,  29  (15): [PMID:31147103] [10.1016/j.bmcl.2019.05.039]

Source

Source(1):

• Scientific Literature