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CAS 9014-01-1 SUBTILISIN molecular structure lightbox
CAS RN: 9014-01-1

SUBTILISIN

  • Product code: BeautyPersonalHomeCare-14272
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9014-01-1 / 3-[(3R,6R,9S,16S,19R,22S,25S)-3,9-bis(2-amino-2-oxoethyl)-16-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-13-octyl-2,5,8,11,15,18,21,24-octaoxo-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-22-yl]propanoic acid

Standard CAS: 9014-01-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
9014-01-1
Multi CAS
Yes
Molecular Formula
C45H68N10O15
Molecular Weight
989.100000
Exact Mass
988.486562
InChI
InChI=1S/C45H68N10O15/c1-3-4-5-6-7-8-10-26-20-36(61)49-30(21-34(46)59)41(66)51-29(19-25-12-14-27(58)15-13-25)40(65)52-31(22-35(47)60)45(70)55-18-9-11-33(55)43(68)50-28(16-17-37(62)63)39(64)53-32(23-56)42(67)54-38(24(2)57)44(69)48-26/h12-15,24,26,28-33,38,56-58H,3-11,16-23H2,1-2H3,(H2,46,59)(H2,47,60)(H,48,69)(H,49,61)(H,50,68)(H,51,66)(H,52,65)(H,53,64)(H,54,67)(H,62,63)/t24-,26?,28+,29-,30+,31-,32-,33+,38+/m1/s1
InChIKey
VLKSXJAPRDAENT-OWGHDAAGSA-N

Physical Properties

Physical Description
Light-colored, free-flowing powders. [Note: A protein containing numerous amino acids.]; [NIOSH] Light-colored, free-flowing powders. Light-colored, free-flowing powders. [Note: A protein containing numerous amino acids.]
Appearance
Light-colored, free-flowing powders Light-colored prills
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
18
H-bond acceptors
14
H-bond donors
13
Molar refractivity
245.93
TPSA
408.18

LogP / Solubility

WLOGP
-3.54
MLOGP
-3.02
XLogP3
-1.1
Consensus LogP
-2.55
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

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)
-11.27

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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