CAS RN: 3766-60-7
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS3766-60-7
- Purity/Analytical Methods: >99.0%
3766-60-7 / 1-but-3-yn-2-yl-3-(4-chlorophenyl)-1-methylurea
Basic Information
CAS
3766-60-7
Multi CAS
No
Molecular Formula
C12H13CLN2O
Molecular Weight
236.700000
Exact Mass
236.071641
InChI
InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)
InChIKey
BYYMILHAKOURNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.53
TPSA
32.34
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
3
Consensus LogP
2.77
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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