CAS RN: 218916-53-1
Euphorbia factor L8
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS218916-53-1
- Purity/Analytical Methods: >99.0%
218916-53-1 / [(1R,3Z,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-3-carboxylate
Basic Information
CAS
218916-53-1
Multi CAS
No
Molecular Formula
C30H37NO7
Molecular Weight
523.600000
Exact Mass
523.257003
SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CN=CC=C3)[C@H](C(=C)CC[C@H]4[C@H](C4(C)C)/C=C(\C2=O)/C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H37NO7/c1-16-10-11-22-23(29(22,6)7)13-17(2)27(34)30(38-20(5)33)14-18(3)26(24(30)25(16)36-19(4)32)37-28(35)21-9-8-12-31-15-21/h8-9,12-13,15,18,22-26H,1,10-11,14H2,2-7H3/b17-13+/t18-,22-,23+,24-,25-,26-,30+/m0/s1
InChIKey
PJHBZROILRCFRB-RBZGWYANSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
138.66
TPSA
108.86
LogP / Solubility
WLOGP
4.63
MLOGP
4.12
XLogP3
4.5
Consensus LogP
4.42
Log S (ESOL)
-5.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
Class (SILICOS-IT)
Insoluble
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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