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CAS 158747-02-5 Frovatriptan molecular structure lightbox
CAS RN: 158747-02-5

Frovatriptan

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251228 1mg In stock Inquiry
Batchno.20251110 25mg Out of stock Inquiry
Batchno.20260527 5mg In stock Inquiry
  • Product code: starshine_CAS158747-02-5
  • Purity/Analytical Methods: >99.0%
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158747-02-5 / (6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

Standard CAS: 158747-02-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
158747-02-5
Multi CAS
No
Molecular Formula
C14H17N3O
Molecular Weight
243.300000
Exact Mass
243.137162
SMILES
CN[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N
InChI
InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1
InChIKey
XPSQPHWEGNHMSK-SECBINFHSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
71.69
TPSA
70.91

LogP / Solubility

WLOGP
1.34
MLOGP
1.19
XLogP3
1.2
Consensus LogP
1.24
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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