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CAS 1414883-81-0 Rauvoyunine A molecular structure lightbox
CAS RN: 1414883-81-0

Rauvoyunine A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251203 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1414883-81-0
  • Purity/Analytical Methods: >99.0%
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1414883-81-0 / (1R)-14-(1-hydroxybut-2-en-2-yl)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-7-ol

Standard CAS: 1414883-81-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1414883-81-0
Multi CAS
No
Molecular Formula
C21H28N2O3
Molecular Weight
356.500000
Exact Mass
356.209993
SMILES
CC=C(CO)C1C[C@@H]2C3=C(CC(C1CO)N2C)C4=C(N3C)C=CC(=C4)O
InChI
InChI=1S/C21H28N2O3/c1-4-12(10-24)14-8-20-21-16(9-19(22(20)2)17(14)11-25)15-7-13(26)5-6-18(15)23(21)3/h4-7,14,17,19-20,24-26H,8-11H2,1-3H3/t14?,17?,19?,20-/m1/s1
InChIKey
DOUBAGBLECQLMD-VOFIEHIWSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.52
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
102.11
TPSA
68.86

LogP / Solubility

WLOGP
2.35
MLOGP
2.09
XLogP3
1.9
Consensus LogP
2.11
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
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
No
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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