CAS RN: 848301-94-0
G3-C12
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS848301-94-0
- Purity/Analytical Methods: >99.0%
848301-94-0 / (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Basic Information
CAS
848301-94-0
Multi CAS
Yes
Molecular Formula
C74H115N23O23S2
Molecular Weight
1759.000000
Exact Mass
1757.797759
InChI
InChI=1S/C74H115N23O23S2/c1-35(2)56(69(115)84-42(12-6-7-21-75)61(107)85-43(73(119)120)13-8-22-81-74(78)79)92-68(114)52-16-10-24-96(52)71(117)49(33-122)91-63(109)47(29-55(103)104)87-62(108)45(27-40-30-80-34-83-40)89-70(116)57(37(4)98)93-64(110)44(26-39-17-19-41(100)20-18-39)88-66(112)50-14-9-23-95(50)54(102)31-82-60(106)48(32-121)90-67(113)51-15-11-25-97(51)72(118)58(38(5)99)94-65(111)46(28-53(77)101)86-59(105)36(3)76/h17-20,30,34-38,42-52,56-58,98-100,121-122H,6-16,21-29,31-33,75-76H2,1-5H3,(H2,77,101)(H,80,83)(H,82,106)(H,84,115)(H,85,107)(H,86,105)(H,87,108)(H,88,112)(H,89,116)(H,90,113)(H,91,109)(H,92,114)(H,93,110)(H,94,111)(H,103,104)(H,119,120)(H4,78,79,81)
InChIKey
RXFIUXGGWIBQLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
122
Aromatic heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
49
H-bond acceptors
27
H-bond donors
25
Molar refractivity
438.63
TPSA
733.63
LogP / Solubility
WLOGP
-9.44
MLOGP
-8.12
XLogP3
-11.8
Consensus LogP
-9.79
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.14
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)
-20.15
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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