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CAS 195211-53-1 DBO-83 molecular structure lightbox
CAS RN: 195211-53-1

DBO-83

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  • Product code: starshine_CAS195211-53-1
  • Purity/Analytical Methods: >99.0%
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195211-53-1 / (1S,5R)-3-(6-chloropyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane;dihydrochloride

Standard CAS: 195211-53-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
195211-53-1
Multi CAS
No
Molecular Formula
C10H15Cl3N4
Molecular Weight
297.600000
Exact Mass
296.036230
SMILES
C1C[C@H]2CN(C[C@@H]1N2)C3=NN=C(C=C3)Cl.Cl.Cl
InChI
InChI=1S/C10H13ClN4.2ClH/c11-9-3-4-10(14-13-9)15-5-7-1-2-8(6-15)12-7;;/h3-4,7-8,12H,1-2,5-6H2;2*1H/t7-,8+;;
InChIKey
FMBGHZXNKMHVDT-QFHMQQKOSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.7
TPSA
41.05

LogP / Solubility

WLOGP
1.91
MLOGP
1.7
XLogP3
1.91
Consensus LogP
1.84
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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