CAS RN: 845959-98-0
Serrin A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS845959-98-0
- Purity/Analytical Methods: >99.0%
845959-98-0 / (1S,4S,8R,9R,12R,13S,16R)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Basic Information
CAS
845959-98-0
Multi CAS
Yes
Molecular Formula
C22H30O6
Molecular Weight
390.500000
Exact Mass
390.204239
InChI
InChI=1S/C22H30O6/c1-5-26-17-15-20(3,4)9-8-14-22(15,19(25)28-17)13-7-6-12-10-21(13,18(24)27-14)16(23)11(12)2/h12-15,17,19,25H,2,5-10H2,1,3-4H3/t12-,13-,14+,15-,17-,19?,21+,22+/m1/s1
InChIKey
BYOLCBRZEMRXHS-BGPRIOEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
98.73
TPSA
82.06
LogP / Solubility
WLOGP
2.59
MLOGP
2.3
XLogP3
3.2
Consensus LogP
2.7
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.26
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
10
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