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CAS 2202760-88-9 4,18-Dihydro-4-hydroxysaprirearine molecular structure lightbox
CAS RN: 2202760-88-9

4,18-Dihydro-4-hydroxysaprirearine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260516 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2202760-88-9
  • Purity/Analytical Methods: >99.0%
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2202760-88-9 / (9aR)-9a-hydroxy-9-(2-hydroxypropan-2-yl)-6-methyl-2-propan-2-yl-8,9-dihydro-7H-phenalen-1-one

Standard CAS: 2202760-88-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2202760-88-9
Multi CAS
No
Molecular Formula
C20H26O3
Molecular Weight
314.400000
Exact Mass
314.188195
SMILES
CC1=C2CCC([C@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)C(C)(C)O
InChI
InChI=1S/C20H26O3/c1-11(2)15-10-13-7-6-12(3)14-8-9-16(19(4,5)22)20(23,17(13)14)18(15)21/h6-7,10-11,16,22-23H,8-9H2,1-5H3/t16?,20-/m1/s1
InChIKey
XXNOZMYDGBKUON-OTOKDRCRSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
91.01
TPSA
57.53

LogP / Solubility

WLOGP
3.14
MLOGP
2.78
XLogP3
3.8
Consensus LogP
3.24
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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