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CAS 70420-58-5 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-12-ol, 6,7,7a,8-tetrahydro-10-methoxy-, (7aR)- molecular structure lightbox
CAS RN: 70420-58-5

5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-12-ol, 6,7,7a,8-tetrahydro-10-methoxy-, (7aR)-

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Batchno.20251115 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS70420-58-5
  • Purity/Analytical Methods: >99.0%
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70420-58-5 / 16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol

Standard CAS: 70420-58-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
70420-58-5
Multi CAS
Yes
Molecular Formula
C18H17NO4
Molecular Weight
311.300000
Exact Mass
311.115758
InChI
InChI=1S/C18H17NO4/c1-21-11-4-10-5-12-15-9(2-3-19-12)6-14-18(23-8-22-14)17(15)16(10)13(20)7-11/h4,6-7,12,19-20H,2-3,5,8H2,1H3/t12-/m1/s1
InChIKey
PTEWWARRGIJHQK-GFCCVEGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.37
TPSA
59.95

LogP / Solubility

WLOGP
2.54
MLOGP
2.25
XLogP3
2.4
Consensus LogP
2.4
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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