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CAS 19427-82-8 SELINIDIN molecular structure lightbox
CAS RN: 19427-82-8

SELINIDIN

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  • Product code: starshine_CAS19427-82-8
  • Purity/Analytical Methods: >99.0%
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19427-82-8 / [(9S)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate

Standard CAS: 19427-82-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19427-82-8
Multi CAS
No
Molecular Formula
C19H20O5
Molecular Weight
328.400000
Exact Mass
328.131074
SMILES
C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
InChI
InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1
InChIKey
RRHCDWLSHIIIIT-GHAIFCDISA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.37
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
90.21
TPSA
65.74

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
3.7
Consensus LogP
3.36
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

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
3

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