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CAS 1793050-70-0 (R)-Gyramide A Hydrochloride molecular structure lightbox
CAS RN: 1793050-70-0

(R)-Gyramide A Hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 1mg / 5mg / 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1793050-70-0
  • Purity/Analytical Methods: >99.0%
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1793050-70-0 / 5-fluoro-2-methyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide;hydrochloride

Standard CAS: 1793050-70-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1793050-70-0
Multi CAS
No
Molecular Formula
C21H28ClFN2O3S
Molecular Weight
443.000000
Exact Mass
442.149320
SMILES
CC1=C(C=C(C=C1)F)S(=O)(=O)N[C@@H]2CCN(C2)CC3=CC=C(C=C3)OC(C)C.Cl
InChI
InChI=1S/C21H27FN2O3S.ClH/c1-15(2)27-20-8-5-17(6-9-20)13-24-11-10-19(14-24)23-28(25,26)21-12-18(22)7-4-16(21)3;/h4-9,12,15,19,23H,10-11,13-14H2,1-3H3;1H/t19-;/m1./s1
InChIKey
LLHBXQVGBTVEDP-FSRHSHDFSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
114.59
TPSA
58.64

LogP / Solubility

WLOGP
3.9
MLOGP
3.46
XLogP3
3.9
Consensus LogP
3.75
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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