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CAS 9001-12-1 Collagenase molecular structure lightbox
CAS RN: 9001-12-1

Collagenase

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  • Product code: starshine_CAS9001-12-1
  • Purity/Analytical Methods: >99.0%
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9001-12-1 / (5S,6S,9R,10S,13S,17S,23S,24S,27R,28S,31S,35S)-5,6,9,13,17,23,24,27,31,35-decamethyl-10,28-dioctyl-2,20-diazanonacyclo[19.15.0.03,19.05,17.06,14.09,13.023,35.024,32.027,31]hexatriaconta-1(21),2,19-triene

Standard CAS: 9001-12-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
9001-12-1
Multi CAS
Yes
Molecular Formula
C60H100N2
Molecular Weight
849.400000
Exact Mass
848.788651
InChI
InChI=1S/C60H100N2/c1-13-15-17-19-21-23-25-43-27-33-55(7)49-29-31-51(3)39-45-47(41-59(51,11)57(49,9)37-35-53(43,55)5)61-46-40-52(4)32-30-50-56(8)34-28-44(26-24-22-20-18-16-14-2)54(56,6)36-38-58(50,10)60(52,12)42-48(46)62-45/h43-44,49-50H,13-42H2,1-12H3/t43-,44-,49?,50?,51-,52-,53+,54+,55-,56-,57-,58-,59-,60-/m0/s1
InChIKey
YRQNKMKHABXEJZ-UVQQGXFZSA-N

Physical Properties

Physical Description
Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
6
Fraction Csp3
0.93
Rotatable bonds
14
H-bond acceptors
2
Molar refractivity
263.27
TPSA
25.78

LogP / Solubility

WLOGP
17.47
MLOGP
15.45
XLogP3
21.9
Consensus LogP
18.27
Log S (ESOL)
-15.26
Class (ESOL)
Insoluble
Log S (Ali)
-19.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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