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CAS 380449-54-7 Nelotanserin molecular structure lightbox
CAS RN: 380449-54-7

Nelotanserin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250412 10mg / 25mg / 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS380449-54-7
  • Purity/Analytical Methods: >99.0%
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380449-54-7 / ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride

Standard CAS: 380449-54-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
380449-54-7
Multi CAS
Yes
Molecular Formula
C24H31CL3FN3O3
Molecular Weight
534.900000
Exact Mass
533.141503
InChI
InChI=1S/C24H30Cl2FN3O3.ClH/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26;/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31);1H/t21-,22-;/m0./s1
InChIKey
ZCMWSKHHXLCVHI-VROPFNGYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
13
H-bond acceptors
5
H-bond donors
2
Molar refractivity
137.69
TPSA
84.66

LogP / Solubility

WLOGP
3.69
MLOGP
3.29
XLogP3
3.69
Consensus LogP
3.56
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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