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CAS 14050-90-9 1,2-Methylenedioxy-3,10,11-trimethoxyaporphine molecular structure lightbox
CAS RN: 14050-90-9

1,2-Methylenedioxy-3,10,11-trimethoxyaporphine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250616 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS14050-90-9
  • Purity/Analytical Methods: >99.0%
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14050-90-9 / 7,17,18-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene

Standard CAS: 14050-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14050-90-9
Multi CAS
No
Molecular Formula
C20H21NO5
Molecular Weight
355.400000
Exact Mass
355.141973
SMILES
COC1=C(C2=C(CC3C4=C(CCN3)C(=C5C(=C42)OCO5)OC)C=C1)OC
InChI
InChI=1S/C20H21NO5/c1-22-13-5-4-10-8-12-15-11(6-7-21-12)17(23-2)20-19(25-9-26-20)16(15)14(10)18(13)24-3/h4-5,12,21H,6-9H2,1-3H3
InChIKey
CHTZCWLHHIYAJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
95.81
TPSA
58.18

LogP / Solubility

WLOGP
2.85
MLOGP
2.53
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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