CAS RN: 56973-41-2
WITHANOLIDE B(P)(NEW)
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS56973-41-2
- Purity/Analytical Methods: >99.0%
56973-41-2 / (1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Basic Information
CAS
56973-41-2
Multi CAS
Yes
Molecular Formula
C28H38O5
Molecular Weight
454.600000
Exact Mass
454.271924
InChI
InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1
InChIKey
ZTEVDTFJUUJBLP-MBMSZCMESA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
123.05
TPSA
76.13
LogP / Solubility
WLOGP
4.38
MLOGP
3.89
XLogP3
4.7
Consensus LogP
4.32
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.38
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
9.5
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