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5-Chloropyrido[3,4-b]pyrazine

5-Chloropyrido[3,4-b]pyrazine

CAS No. :214045-82-6MDL No. :MFCD08706209Formula :C7H4ClN3Boiling Point :-Linear Structure Formula :-InChI Key :NUBUQZAP

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CAS No. :214045-82-6 Brand :Qitai
Formula :C7H4ClN3 M.W :165.58

Introduction

CAS No. :214045-82-6 MDL No. :MFCD08706209
Formula : C7H4ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :NUBUQZAPGNANJA-UHFFFAOYSA-N
M.W : 165.58 Pubchem ID :12038528
Synonyms :

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.34
TPSA : 38.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 0.26
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.97 mg/ml ; 0.00586 mol/l
Class : Soluble
Log S (Ali) : -1.5
Solubility : 5.18 mg/ml ; 0.0313 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0453 mg/ml ; 0.000274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75
Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram: