CAS RN: 866111-14-0
Clausine Z
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS866111-14-0
- Purity/Analytical Methods: >99.0%
866111-14-0 / 1,6-dihydroxy-9H-carbazole-3-carbaldehyde
Basic Information
CAS
866111-14-0
Multi CAS
No
Molecular Formula
C13H9NO3
Molecular Weight
227.210000
Exact Mass
227.058243
InChI
InChI=1S/C13H9NO3/c15-6-7-3-10-9-5-8(16)1-2-11(9)14-13(10)12(17)4-7/h1-6,14,16-17H
InChIKey
FKDULSCBYNXNMP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
13
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
64.52
TPSA
73.32
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
2.1
Consensus LogP
2.29
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
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
1.5
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