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CAS 80225-53-2 Rosmanol molecular structure lightbox
CAS RN: 80225-53-2

Rosmanol

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9 package records8 with current stock2 grade groups
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Batchno.20251017 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS80225-53-2
  • Purity/Analytical Methods: >99.0%
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80225-53-2 / 3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

Standard CAS: 80225-53-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
80225-53-2
Multi CAS
Yes
Molecular Formula
C20H26O5
Molecular Weight
346.400000
Exact Mass
346.178024
InChI
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3
InChIKey
LCAZOMIGFDQMNC-UHFFFAOYSA-N

Physical Properties

Melting Point
221 - 225 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
91.5
TPSA
86.99

LogP / Solubility

WLOGP
3.26
MLOGP
2.88
XLogP3
3.4
Consensus LogP
3.18
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
7

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