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CAS 1869075-89-7 Bendamustine D-Mannitol Ester molecular structure lightbox
CAS RN: 1869075-89-7

Bendamustine D-Mannitol Ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250225 20mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1869075-89-7
  • Purity/Analytical Methods: >99.0%
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1869075-89-7 / [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

Standard CAS: 1869075-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1869075-89-7
Multi CAS
No
Molecular Formula
C22H33Cl2N3O7
Molecular Weight
522.400000
Exact Mass
521.169556
SMILES
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C22H33Cl2N3O7/c1-26-16-6-5-14(27(9-7-23)10-8-24)11-15(16)25-19(26)3-2-4-20(31)34-13-18(30)22(33)21(32)17(29)12-28/h5-6,11,17-18,21-22,28-30,32-33H,2-4,7-10,12-13H2,1H3/t17-,18-,21-,22-/m1/s1
InChIKey
SYGMXRXXVRHKHQ-MCEIDBOGSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
9
Fraction Csp3
0.64
Rotatable bonds
15
H-bond acceptors
10
H-bond donors
5
Molar refractivity
129.38
TPSA
148.51

LogP / Solubility

WLOGP
0.16
MLOGP
0.18
XLogP3
0.1
Consensus LogP
0.15
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.99
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)
-5.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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