3-Chloro-7-azaindole

Introduction

CAS No. :	80235-01-4	MDL No. :	MFCD08272228
Formula :	C7H5ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKFDDUMFTQHVFY-UHFFFAOYSA-N
M.W :	152.58	Pubchem ID :	11693933
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.1
TPSA :	28.68 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.323 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.04 mg/ml ; 0.00681 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0472 mg/ml ; 0.000309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P302+P352-P305+P351+P338+P310	UN#:	2811
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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