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CAS 509-96-6 12alpha-HYDROXYROTENONE molecular structure lightbox
CAS RN: 509-96-6

12alpha-HYDROXYROTENONE

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250623 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS509-96-6
  • Purity/Analytical Methods: >99.0%
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509-96-6 / (1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

Standard CAS: 509-96-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
509-96-6
Multi CAS
Yes
Molecular Formula
C23H22O7
Molecular Weight
410.400000
Exact Mass
410.136553
InChI
InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1
InChIKey
JFVKWCYZKMUTLH-AYPBNUJASA-N

Physical Properties

Melting Point
91 - 92 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
107.06
TPSA
83.45

LogP / Solubility

WLOGP
2.81
MLOGP
2.5
XLogP3
3.3
Consensus LogP
2.87
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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