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CAS 103629-80-7 CnidiMol A molecular structure lightbox
CAS RN: 103629-80-7

CnidiMol A

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  • Product code: starshine_CAS103629-80-7
  • Purity/Analytical Methods: >99.0%
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103629-80-7 / 5,7-dihydroxy-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-methylchromen-4-one

Cnidimol A | 5,7-dihydroxy-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-methylchromen-4-one | CnidimolA

Standard CAS: 103629-80-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103629-80-7
Multi CAS
Yes
Molecular Formula
C15H16O5
Molecular Weight
276.280000
Exact Mass
276.099774
SMILES
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C/C=C(/C)\CO)O
InChI
InChI=1S/C15H16O5/c1-8(7-16)3-4-10-11(17)6-13-14(15(10)19)12(18)5-9(2)20-13/h3,5-6,16-17,19H,4,7H2,1-2H3/b8-3-
InChIKey
UXNWJSOMYWKDPT-BAQGIRSFSA-N
Synonyms
Cnidimol A 5,7-dihydroxy-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-methylchromen-4-one CnidimolA orb1682918 HY-N9259

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
75.1
TPSA
90.9

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
2.4
Consensus LogP
2.05
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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