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CAS 131436-22-1 Cercosporamide molecular structure lightbox
CAS RN: 131436-22-1

Cercosporamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 500μg / 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS131436-22-1
  • Purity/Analytical Methods: >99.0%
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131436-22-1 / (9aS)-8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide

Standard CAS: 131436-22-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131436-22-1
Multi CAS
No
Molecular Formula
C16H13NO7
Molecular Weight
331.280000
Exact Mass
331.069202
SMILES
CC(=O)C1=C(C=C2[C@@](C1=O)(C3=C(C=C(C(=C3O2)C(=O)N)O)O)C)O
InChI
InChI=1S/C16H13NO7/c1-5(18)10-7(20)4-9-16(2,14(10)22)12-8(21)3-6(19)11(15(17)23)13(12)24-9/h3-4,19-21H,1-2H3,(H2,17,23)/t16-/m1/s1
InChIKey
GEWLYFZWVLXQME-MRXNPFEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
4
Molar refractivity
79.7
TPSA
147.15

LogP / Solubility

WLOGP
0.71
MLOGP
0.64
XLogP3
0.9
Consensus LogP
0.75
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.23

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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