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CAS 286370-15-8 KRN 633 molecular structure lightbox
CAS RN: 286370-15-8

KRN 633

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260412 1ml In stock Inquiry
  • Product code: ICTK0063
  • Purity/Analytical Methods: >98.0%(HPLC)
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286370-15-8 / 1-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-propylurea

Standard CAS: 286370-15-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
286370-15-8
Multi CAS
Yes
Molecular Formula
C20H21CLN4O4
Molecular Weight
416.900000
Exact Mass
416.125133
InChI
InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26)
InChIKey
VPBYZLCHOKSGRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
111.48
TPSA
94.6

LogP / Solubility

WLOGP
4.62
MLOGP
4.1
XLogP3
3.9
Consensus LogP
4.21
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
Class (SILICOS-IT)
Insoluble

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)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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