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CAS 1199576-10-7 PO-1 molecular structure lightbox
CAS RN: 1199576-10-7

PO-1

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  • Product code: starshine_CAS1199576-10-7
  • Purity/Analytical Methods: >99.0%
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1199576-10-7 / 6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one

Peroxy Orange 1 | PO-1 | 12-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrahydro-1H,3'H,5H-spiro[chromeno[2,3-f]pyrido[3,2,1-ij]quinoline-9,1'-isobenzofuran]-3'-one

Standard CAS: 1199576-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1199576-10-7
Multi CAS
No
Molecular Formula
C32H32BNO5
Molecular Weight
521.400000
Exact Mass
521.237353
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4(C5=CC=CC=C5C(=O)O4)C6=C(O3)C7=C8C(=C6)CCCN8CCC7
InChI
InChI=1S/C32H32BNO5/c1-30(2)31(3,4)39-33(38-30)20-13-14-24-26(18-20)36-28-22-11-8-16-34-15-7-9-19(27(22)34)17-25(28)32(24)23-12-6-5-10-21(23)29(35)37-32/h5-6,10,12-14,17-18H,7-9,11,15-16H2,1-4H3
InChIKey
KNTNXZHHCPNNGB-UHFFFAOYSA-N
Synonyms
Peroxy Orange 1 PO-1 12-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,6,7-tetrahydro-1H,3'H,5H-spiro[chromeno[2,3-f]pyrido[3,2,1-ij]quinoline-9,1'-isobenzofuran]-3'-one 6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one orb1704246

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.41
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
149.27
TPSA
57.23

LogP / Solubility

WLOGP
5.25
MLOGP
4.66
XLogP3
5.25
Consensus LogP
5.05
Log S (ESOL)
-6.66
Class (ESOL)
Insoluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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