CAS RN: 23733-95-1
trans-3′-O-Benzoyl-4′-O-Methylkhellactone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS23733-95-1
- Purity/Analytical Methods: >99.0%
23733-95-1 / [(9S,10R)-10-methoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] benzoate
Basic Information
CAS
23733-95-1
Multi CAS
No
Molecular Formula
C22H20O6
Molecular Weight
380.400000
Exact Mass
380.125988
SMILES
CC1([C@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC)OC(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C22H20O6/c1-22(2)20(27-21(24)14-7-5-4-6-8-14)19(25-3)17-15(28-22)11-9-13-10-12-16(23)26-18(13)17/h4-12,19-20H,1-3H3/t19-,20+/m1/s1
InChIKey
QVMVCBJWWVINMQ-UXHICEINSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
102.59
TPSA
74.97
LogP / Solubility
WLOGP
3.88
MLOGP
3.43
XLogP3
3.6
Consensus LogP
3.64
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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