CAS RN: 63238-66-4
Benzoylhypacoitine
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS63238-66-4
- Purity/Analytical Methods: >99.0%
63238-66-4 / [(2S,3R,4R,5S,6S,7S,8R,13S,16S,17R,18R)-5,7,8-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Basic Information
CAS
63238-66-4
Multi CAS
Yes
Molecular Formula
C31H43NO9
Molecular Weight
573.700000
Exact Mass
573.293782
InChI
InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1
InChIKey
MDFCJNFOINXVSU-SQZQQIIISA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
3
Molar refractivity
144.91
TPSA
127.15
LogP / Solubility
WLOGP
0.72
MLOGP
0.68
XLogP3
0.3
Consensus LogP
0.57
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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