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CAS 265644-24-4 3-Hydroxycatalpol molecular structure lightbox
CAS RN: 265644-24-4

3-Hydroxycatalpol

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS265644-24-4
  • Purity/Analytical Methods: >99.0%
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265644-24-4 / (2R,3R,4R)-3,4-dihydroxy-2-(3-methylbut-2-enyl)-3,4-dihydro-2H-naphthalen-1-one

Standard CAS: 265644-24-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
265644-24-4
Multi CAS
No
Molecular Formula
C15H18O3
Molecular Weight
246.300000
Exact Mass
246.125594
SMILES
CC(=CC[C@@H]1[C@H]([C@@H](C2=CC=CC=C2C1=O)O)O)C
InChI
InChI=1S/C15H18O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,14-15,17-18H,8H2,1-2H3/t12-,14+,15+/m0/s1
InChIKey
PURPSZILBYSJEM-NWANDNLSSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.28
TPSA
57.53

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
1.9
Consensus LogP
2.05
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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