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CAS 34175-96-7 (2R)-Pterosin B molecular structure lightbox
CAS RN: 34175-96-7

(2R)-Pterosin B

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  • Product code: starshine_CAS34175-96-7
  • Purity/Analytical Methods: >99.0%
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34175-96-7 / (2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one

Standard CAS: 34175-96-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34175-96-7
Multi CAS
Yes
Molecular Formula
C14H18O2
Molecular Weight
218.290000
Exact Mass
218.130680
InChI
InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1
InChIKey
SJNCSXMTBXDZQA-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.9
TPSA
37.3

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
2.5
Consensus LogP
2.22
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
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)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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