CAS RN: 2730-71-4
thiocolchicine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2730-71-4
- Purity/Analytical Methods: >99.0%
2730-71-4 / N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Basic Information
CAS
2730-71-4
Multi CAS
Yes
Molecular Formula
C22H25NO5S
Molecular Weight
415.500000
Exact Mass
415.145344
InChI
InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
InChIKey
CMEGANPVAXDBPL-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
13
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
114.46
TPSA
73.86
LogP / Solubility
WLOGP
3.58
MLOGP
3.18
XLogP3
1.8
Consensus LogP
2.85
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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