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4-Chloro-1H-pyrrolo[2,3-b]pyridin-3-amine

4-Chloro-1H-pyrrolo[2,3-b]pyridin-3-amine

CAS No. :1000340-38-4MDL No. :MFCD09880130Formula :C7H6ClN3Boiling Point :No data availableLinear Structure Formula :-In

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CAS No. :1000340-38-4 Brand :Qitai
Formula :C7H6ClN3 M.W :167.60

Introduction

CAS No. :1000340-38-4 MDL No. :MFCD09880130
Formula : C7H6ClN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YKPPFTFSPGZWLB-UHFFFAOYSA-N
M.W : 167.60 Pubchem ID :24729568
Synonyms :

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.51
TPSA : 54.7 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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.883 mg/ml ; 0.00527 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 1.65 mg/ml ; 0.00983 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.116 mg/ml ; 0.00069 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6
Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

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