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CAS 2172624-69-8 6-Hydroxyisosativan molecular structure lightbox
CAS RN: 2172624-69-8

6-Hydroxyisosativan

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Batchno.20251210 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2172624-69-8
  • Purity/Analytical Methods: >99.0%
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2172624-69-8 / (3R)-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-ol

Standard CAS: 2172624-69-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2172624-69-8
Multi CAS
No
Molecular Formula
C17H18O5
Molecular Weight
302.320000
Exact Mass
302.115424
SMILES
COC1=CC(=C(C=C1)[C@H]2CC3=CC(=C(C=C3OC2)OC)O)O
InChI
InChI=1S/C17H18O5/c1-20-12-3-4-13(14(18)7-12)11-5-10-6-15(19)17(21-2)8-16(10)22-9-11/h3-4,6-8,11,18-19H,5,9H2,1-2H3/t11-/m0/s1
InChIKey
KNJKQRABLUKYBC-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
81.26
TPSA
68.15

LogP / Solubility

WLOGP
2.83
MLOGP
2.51
XLogP3
2.9
Consensus LogP
2.75
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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