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CAS 162229-27-8 DorsManin A molecular structure lightbox
CAS RN: 162229-27-8

DorsManin A

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Batchno.20250919 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS162229-27-8
  • Purity/Analytical Methods: >99.0%
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162229-27-8 / (E)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Standard CAS: 162229-27-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
162229-27-8
Multi CAS
No
Molecular Formula
C20H20O4
Molecular Weight
324.400000
Exact Mass
324.136159
SMILES
CC1(CCC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C
InChI
InChI=1S/C20H20O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+
InChIKey
UDSAJERKQRQHJR-WEVVVXLNSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
92.61
TPSA
66.76

LogP / Solubility

WLOGP
4.1
MLOGP
3.62
XLogP3
4.5
Consensus LogP
4.07
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

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
2.5

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