CAS RN: 526-87-4
CONDURITOL A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS526-87-4
- Purity/Analytical Methods: >99.0%
526-87-4 / cyclohex-5-ene-1,2,3,4-tetrol
Basic Information
CAS
526-87-4
Multi CAS
Yes
Molecular Formula
C6H10O4
Molecular Weight
146.140000
Exact Mass
146.057909
InChI
InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H
InChIKey
LRUBQXAKGXQBHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.67
H-bond acceptors
4
H-bond donors
4
Molar refractivity
33.17
TPSA
80.92
LogP / Solubility
WLOGP
-2
MLOGP
-1.77
XLogP3
-2.1
Consensus LogP
-1.96
Log S (ESOL)
0.51
Class (ESOL)
Highly soluble
Log S (Ali)
0.69
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.05
Class (SILICOS-IT)
Highly 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)
-5.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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