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CAS 959763-06-5 CH5138303 molecular structure lightbox
CAS RN: 959763-06-5

CH5138303

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Batchno.20250916 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS959763-06-5
  • Purity/Analytical Methods: >99.0%
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959763-06-5 / 4-[[4-amino-6-(7-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)-1,3,5-triazin-2-yl]sulfanyl]butanamide

Standard CAS: 959763-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
959763-06-5
Multi CAS
No
Molecular Formula
C19H18CLN5O2S
Molecular Weight
415.900000
Exact Mass
415.086974
InChI
InChI=1S/C19H18ClN5O2S/c20-13-7-11-9-27-8-10-3-1-4-12(15(10)11)16(13)17-23-18(22)25-19(24-17)28-6-2-5-14(21)26/h1,3-4,7H,2,5-6,8-9H2,(H2,21,26)(H2,22,23,24,25)
InChIKey
VIGHQZSTZWNWFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
109.84
TPSA
117.01

LogP / Solubility

WLOGP
3.32
MLOGP
2.94
XLogP3
2.4
Consensus LogP
2.89
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
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)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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