CAS RN: 29477-83-6
narciclasine
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS29477-83-6
- Purity/Analytical Methods: >99.0%
29477-83-6 / (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Basic Information
CAS
29477-83-6
Multi CAS
Yes
Molecular Formula
C14H13NO7
Molecular Weight
307.250000
Exact Mass
307.069202
InChI
InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1
InChIKey
LZAZURSABQIKGB-AEKGRLRDSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
7
H-bond donors
5
Molar refractivity
71.48
TPSA
128.48
LogP / Solubility
WLOGP
-1.29
MLOGP
-1.12
XLogP3
-1.2
Consensus LogP
-1.2
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.59
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5
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