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CAS 187034-31-7 TAPI-2 molecular structure lightbox
CAS RN: 187034-31-7

TAPI-2

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250913 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS187034-31-7
  • Purity/Analytical Methods: >99.0%
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187034-31-7 / N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

Standard CAS: 187034-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187034-31-7
Multi CAS
No
Molecular Formula
C19H37N5O5
Molecular Weight
415.500000
Exact Mass
415.279469
SMILES
C[C@@H](C(=O)NCCN)NC(=O)[C@H](C(C)(C)C)NC(=O)C(CC(C)C)CC(=O)NO
InChI
InChI=1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/t12-,13?,15+/m0/s1
InChIKey
LMIQCBIEAHJAMZ-RMTCENKZSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.79
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
6
Molar refractivity
108.55
TPSA
162.65

LogP / Solubility

WLOGP
-0.35
MLOGP
-0.28
XLogP3
-0.1
Consensus LogP
-0.24
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly 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)
-5.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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