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4,5-Dichloroindole

4,5-Dichloroindole

CAS No. :122509-73-3MDL No. :MFCD16610777Formula :C8H5Cl2NBoiling Point :No data availableLinear Structure Formula :-InC

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CAS No. :122509-73-3 Brand :Qitai
Formula :C8H5Cl2N M.W :186.04

Introduction

CAS No. :122509-73-3 MDL No. :MFCD16610777
Formula : C8H5Cl2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :MUWQPYPTCAUUGM-UHFFFAOYSA-N
M.W : 186.04 Pubchem ID :14419622
Synonyms :

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.32
TPSA : 15.79 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) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 2.73
Log Po/w (SILICOS-IT) : 3.8
Consensus Log Po/w : 3.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0391 mg/ml ; 0.00021 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.0917 mg/ml ; 0.000493 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.52
Solubility : 0.00567 mg/ml ; 0.0000305 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29
Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram: