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CAS 2130033-55-3 PHY34 molecular structure lightbox
CAS RN: 2130033-55-3

PHY34

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  • Product code: starshine_CAS2130033-55-3
  • Purity/Analytical Methods: >99.0%
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2130033-55-3 / 4-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

Standard CAS: 2130033-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2130033-55-3
Multi CAS
No
Molecular Formula
C30H30O12
Molecular Weight
582.600000
Exact Mass
582.173726
SMILES
CC1(O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O1)O)OC3=C4COC(=O)C4=C(C5=CC(=C(C=C53)OC)OC)C6=CC7=C(C=C6)OCO7)CO)C
InChI
InChI=1S/C30H30O12/c1-30(2)41-26-21(10-31)39-29(24(32)27(26)42-30)40-25-15-9-19(35-4)18(34-3)8-14(15)22(23-16(25)11-36-28(23)33)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26-27,29,31-32H,10-12H2,1-4H3/t21-,24-,26+,27-,29+/m1/s1
InChIKey
PMJUVXNBXQVOOP-NXMNBGQRSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
2
Molar refractivity
143.94
TPSA
140.6

LogP / Solubility

WLOGP
2.9
MLOGP
2.6
XLogP3
2.8
Consensus LogP
2.77
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.21

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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