CAS RN: 5001-32-1
guanoclor
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS5001-32-1
- Purity/Analytical Methods: >99.0%
5001-32-1 / 2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine
Basic Information
CAS
5001-32-1
Multi CAS
Yes
Molecular Formula
C9H12CL2N4O
Molecular Weight
263.120000
Exact Mass
262.038816
InChI
InChI=1S/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)
InChIKey
XIHXRRMCNSMUET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
65.77
TPSA
85.66
LogP / Solubility
WLOGP
1.15
MLOGP
1.02
XLogP3
2.1
Consensus LogP
1.42
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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