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CAS 105955-04-2 5-Hydroxy-1-(4-hydroxyphenyl)-7-phenyl-3-heptanone molecular structure lightbox
CAS RN: 105955-04-2

5-Hydroxy-1-(4-hydroxyphenyl)-7-phenyl-3-heptanone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250815 20mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS105955-04-2
  • Purity/Analytical Methods: >99.0%
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105955-04-2 / 5-hydroxy-1-(4-hydroxyphenyl)-7-phenylheptan-3-one

5-Hydroxy-1-(4-hydroxyphenyl)-7-phenyl-3-heptanone (AO 2210) | Antitumor agent-137 | 5-hydroxy-1-(4-hydroxyphenyl)-7-phenylheptan-3-one

Standard CAS: 105955-04-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105955-04-2
Multi CAS
No
Molecular Formula
C19H22O3
Molecular Weight
298.400000
Exact Mass
298.156895
SMILES
C1=CC=C(C=C1)CCC(CC(=O)CCC2=CC=C(C=C2)O)O
InChI
InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,18,20-21H,8-9,12-14H2
InChIKey
NKSWRYBLSIGGIU-UHFFFAOYSA-N
Synonyms
5-Hydroxy-1-(4-hydroxyphenyl)-7-phenyl-3-heptanone (AO 2210) Antitumor agent-137 5-hydroxy-1-(4-hydroxyphenyl)-7-phenylheptan-3-one orb1683441 CHEMBL1097838

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
86.82
TPSA
57.53

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.1
Consensus LogP
3.09
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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