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CAS 119188-47-5 10-Hydroxyscandine molecular structure lightbox
CAS RN: 119188-47-5

10-Hydroxyscandine

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  • Product code: starshine_CAS119188-47-5
  • Purity/Analytical Methods: >99.0%
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119188-47-5 / methyl (1S,10R,12S,19S)-12-ethenyl-4-hydroxy-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

10-Hydroxyscandine | 10H-Indolizino[1',8':2,3,4]cyclopenta[1,2-c]quinoline-6a(7H)-carboxylic acid, 7a-ethenyl-5,6,7a,11a,12,13-hexahydro-2-hydroxy-6-oxo-, methyl ester, (6aR,7aS,11aS,13aS)- | methyl (1S,10R,12S,19S)-12-ethenyl-4-hydroxy-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

Standard CAS: 119188-47-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119188-47-5
Multi CAS
Yes
Molecular Formula
C21H22N2O4
Molecular Weight
366.400000
Exact Mass
366.157957
SMILES
COC(=O)[C@]12C[C@@]3(C=CCN4[C@@H]3[C@@]1(CC4)C5=C(C=CC(=C5)O)NC2=O)C=C
InChI
InChI=1S/C21H22N2O4/c1-3-19-7-4-9-23-10-8-20(16(19)23)14-11-13(24)5-6-15(14)22-17(25)21(20,12-19)18(26)27-2/h3-7,11,16,24H,1,8-10,12H2,2H3,(H,22,25)/t16-,19-,20+,21+/m0/s1
InChIKey
LGEFXJCPQAMQOD-VRXWPRPYSA-N
Synonyms
10-Hydroxyscandine 10H-Indolizino[1',8':2,3,4]cyclopenta[1,2-c]quinoline-6a(7H)-carboxylic acid, 7a-ethenyl-5,6,7a,11a,12,13-hexahydro-2-hydroxy-6-oxo-, methyl ester, (6aR,7aS,11aS,13aS)- methyl (1S,10R,12S,19S)-12-ethenyl-4-hydroxy-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate 15-Hydroxyscandine orb1683949

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
99.23
TPSA
78.87

LogP / Solubility

WLOGP
1.96
MLOGP
1.75
XLogP3
2.1
Consensus LogP
1.94
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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