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CAS 480998-12-7 INNO-206 HCl salt/INNO206 HCl salt molecular structure lightbox
CAS RN: 480998-12-7

INNO-206 HCl salt/INNO206 HCl salt

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3 package records0 with current stock2 grade groups
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Batchno.20251117 10mg Out of stock Inquiry
Batchno.20250827 5mg Out of stock Inquiry
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Batchno.20260511 2mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS480998-12-7
  • Purity/Analytical Methods: >99.0%
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480998-12-7 / N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;hydrochloride

Standard CAS: 480998-12-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
480998-12-7
Multi CAS
Yes
Molecular Formula
C37H43CLN4O13
Molecular Weight
787.200000
Exact Mass
786.251515
InChI
InChI=1S/C37H42N4O13.ClH/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49;/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43);1H/b39-23+;/t17-,20-,22-,27-,32+,37-;/m0./s1
InChIKey
NGKHWQPYPXRQTM-UKFSEGPMSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
12
H-bond acceptors
15
H-bond donors
7
Molar refractivity
193.9
TPSA
267.84

LogP / Solubility

WLOGP
0.81
MLOGP
0.78
XLogP3
0.81
Consensus LogP
0.8
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.95

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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