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CAS 145987-74-2 [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-2,3,4-trihydroxy-, (2S,3R,4S,4aR,11bR)- molecular structure lightbox
CAS RN: 145987-74-2

[1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-2,3,4-trihydroxy-, (2S,3R,4S,4aR,11bR)-

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2 package records0 with current stock1 grade group
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Batchno.20260521 10mg Out of stock Inquiry
Batchno.20251107 5mg Out of stock Inquiry
  • Product code: starshine_CAS145987-74-2
  • Purity/Analytical Methods: >99.0%
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145987-74-2 / (2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

Standard CAS: 145987-74-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145987-74-2
Multi CAS
No
Molecular Formula
C14H15NO6
Molecular Weight
293.270000
Exact Mass
293.089937
SMILES
C1[C@H]2[C@H]([C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C3=CC4=C(C=C23)OCO4
InChI
InChI=1S/C30H22O6/c1-35-25-13-23(33)27-19-9-5-17(31)11-15(19)3-7-21(27)29(25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)24(34)14-26(30)36-2/h3-14,31-34H,1-2H3
InChIKey
RBVCTUJCRSUBKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
69.2
TPSA
108.25

LogP / Solubility

WLOGP
-0.9
MLOGP
-0.78
XLogP3
-0.8
Consensus LogP
-0.83
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.82
Class (SILICOS-IT)
Very 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)
-5.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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