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CAS 569-90-4 nepitrin molecular structure lightbox
CAS RN: 569-90-4

nepitrin

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260120 10mg Out of stock Inquiry
Batchno.20250827 1mg In stock Shanghai Inquiry
Batchno.20251206 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS569-90-4
  • Purity/Analytical Methods: >99.0%
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569-90-4 / 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 569-90-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
569-90-4
Multi CAS
Yes
Molecular Formula
C22H22O12
Molecular Weight
478.400000
Exact Mass
478.111126
InChI
InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1
InChIKey
DMXHXBGUNHLMQO-IWLDQSELSA-N

Physical Properties

Melting Point
252 - 256 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
7
Molar refractivity
113.86
TPSA
199.51

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.17
XLogP3
0.5
Consensus LogP
0.03
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.81

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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