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CAS 76-80-2 (-)-TEPHROSIN molecular structure lightbox
CAS RN: 76-80-2

(-)-TEPHROSIN

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  • Product code: starshine_CAS76-80-2
  • Purity/Analytical Methods: >99.0%
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76-80-2 / (1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one

Standard CAS: 76-80-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76-80-2
Multi CAS
Yes
Molecular Formula
C23H22O7
Molecular Weight
410.400000
Exact Mass
410.136553
InChI
InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1
InChIKey
AQBZCCQCDWNNJQ-AUSIDOKSSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
107.87
TPSA
83.45

LogP / Solubility

WLOGP
3.11
MLOGP
2.76
XLogP3
3
Consensus LogP
2.96
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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