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CAS 641-12-3 Sennidin A molecular structure lightbox
CAS RN: 641-12-3

Sennidin A

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641-12-3 / (9R)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

Sennidin A | Sennidine A | Dihydroxydianthrone

Standard CAS: 641-12-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
641-12-3
Multi CAS
Yes
Molecular Formula
C30H18O10
Molecular Weight
538.500000
Exact Mass
538.089997
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O
InChI
InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22-/m1/s1
InChIKey
JPMRHWLJLNKRTJ-FGZHOGPDSA-N
Synonyms
Sennidin A Sennidine A Dihydroxydianthrone O8793FIM31 DTXSID601318488

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
6
Molar refractivity
136.9
TPSA
189.66

LogP / Solubility

WLOGP
3.96
MLOGP
3.52
XLogP3
4.8
Consensus LogP
4.09
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.81
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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 (click each P-code to see the statement)

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