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CAS 135010-50-3 9,10-Dihydro-2,7-dihydroxy-6-methoxy-5H-phenanthro[4,5-bcd]pyran-5-one molecular structure lightbox
CAS RN: 135010-50-3

9,10-Dihydro-2,7-dihydroxy-6-methoxy-5H-phenanthro[4,5-bcd]pyran-5-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250418 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS135010-50-3
  • Purity/Analytical Methods: >99.0%
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135010-50-3 / 6,13-dihydroxy-5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-3-one

Standard CAS: 135010-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135010-50-3
Multi CAS
No
Molecular Formula
C16H12O5
Molecular Weight
284.260000
Exact Mass
284.068473
SMILES
COC1=C(C=C2CCC3=C4C2=C1C(=O)OC4=CC(=C3)O)O
InChI
InChI=1S/C16H12O5/c1-20-15-10(18)5-8-3-2-7-4-9(17)6-11-12(7)13(8)14(15)16(19)21-11/h4-6,17-18H,2-3H2,1H3
InChIKey
BGZXWSDKPBSMNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
14
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.28
TPSA
79.9

LogP / Solubility

WLOGP
2.46
MLOGP
2.18
XLogP3
2.6
Consensus LogP
2.41
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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