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CAS 288150-92-5 SB408124 molecular structure lightbox
CAS RN: 288150-92-5

SB408124

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  • Product code: starshine_CAS288150-92-5
  • Purity/Analytical Methods: >99.0%
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288150-92-5 / 1-(6,8-difluoro-2-methylquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea

Standard CAS: 288150-92-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
288150-92-5
Multi CAS
Yes
Molecular Formula
C19H18F2N4O
Molecular Weight
356.400000
Exact Mass
356.144868
InChI
InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)
InChIKey
JTARFZSNUAGHRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.16
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
99.81
TPSA
57.26

LogP / Solubility

WLOGP
4.53
MLOGP
4.01
XLogP3
3.5
Consensus LogP
4.01
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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