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CAS 97048-13-0 UROFOLLITROPIN molecular structure lightbox
CAS RN: 97048-13-0

UROFOLLITROPIN

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  • Product code: starshine_CAS97048-13-0
  • Purity/Analytical Methods: >99.0%
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97048-13-0 / 1-[19-amino-7-(2-amino-2-oxoethyl)-13-butan-2-yl-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Standard CAS: 97048-13-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97048-13-0
Multi CAS
Yes
Molecular Formula
C42H65N11O12S2
Molecular Weight
980.200000
Exact Mass
979.425559
InChI
InChI=1S/C42H65N11O12S2/c1-6-21(4)33-40(63)52-34(22(5)54)41(64)49-28(16-31(44)56)37(60)50-29(19-67-66-18-25(43)35(58)47-27(38(61)51-33)15-23-9-11-24(55)12-10-23)42(65)53-13-7-8-30(53)39(62)48-26(14-20(2)3)36(59)46-17-32(45)57/h9-12,20-22,25-30,33-34,54-55H,6-8,13-19,43H2,1-5H3,(H2,44,56)(H2,45,57)(H,46,59)(H,47,58)(H,48,62)(H,49,64)(H,50,60)(H,51,61)(H,52,63)
InChIKey
ZDRRIRUAESZNIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
15
H-bond acceptors
15
H-bond donors
12
Molar refractivity
247.63
TPSA
376.67

LogP / Solubility

WLOGP
-3.49
MLOGP
-2.98
XLogP3
-1.5
Consensus LogP
-2.66
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
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)
-11.18

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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