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CAS 1383716-46-8 Vps molecular structure lightbox
CAS RN: 1383716-46-8

Vps

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Batchno.20260115 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1383716-46-8
  • Purity/Analytical Methods: >99.0%
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1383716-46-8 / 1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methylpropan-2-ol

Standard CAS: 1383716-46-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1383716-46-8
Multi CAS
No
Molecular Formula
C21H25N7O
Molecular Weight
391.500000
Exact Mass
391.212058
SMILES
CC(C)(CNC1=NC=C(C(=N1)CC2CC2)C3=NC(=NC=C3)NC4=CC=NC=C4)O
InChI
InChI=1S/C21H25N7O/c1-21(2,29)13-25-19-24-12-16(18(28-19)11-14-3-4-14)17-7-10-23-20(27-17)26-15-5-8-22-9-6-15/h5-10,12,14,29H,3-4,11,13H2,1-2H3,(H,24,25,28)(H,22,23,26,27)
InChIKey
XJTIGGCBXFIZJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
3
Molar refractivity
111.79
TPSA
108.74

LogP / Solubility

WLOGP
3.21
MLOGP
2.85
XLogP3
2.6
Consensus LogP
2.89
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83

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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