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CAS 147235-17-4 Bletilol B molecular structure lightbox
CAS RN: 147235-17-4

Bletilol B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS147235-17-4
  • Purity/Analytical Methods: >99.0%
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147235-17-4 / [(3S,4S)-8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-yl] acetate

Standard CAS: 147235-17-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147235-17-4
Multi CAS
No
Molecular Formula
C27H26O7
Molecular Weight
462.500000
Exact Mass
462.167853
SMILES
CC(=O)O[C@H]1[C@H](COC2=CC(=C3C(=C12)CCC4=C3C=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC
InChI
InChI=1S/C27H26O7/c1-14(28)34-27-20(16-5-9-21(30)22(11-16)31-2)13-33-24-12-23(32-3)25-18-8-6-17(29)10-15(18)4-7-19(25)26(24)27/h5-6,8-12,20,27,29-30H,4,7,13H2,1-3H3/t20-,27+/m1/s1
InChIKey
QDTMSPUGALRFKA-HRFSGMKKSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
124.9
TPSA
94.45

LogP / Solubility

WLOGP
4.66
MLOGP
4.13
XLogP3
4.3
Consensus LogP
4.36
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
Class (SILICOS-IT)
Insoluble

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)
-2.23

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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