5-Chloro-3-nitro-1H-pyrrolo[3,2-b]pyridine

Introduction

CAS No. :	1116136-63-0	MDL No. :	MFCD16876018
Formula :	C7H4ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZVKDTXRWTRDHMC-UHFFFAOYSA-N
M.W :	197.58	Pubchem ID :	57613574
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.93
TPSA :	74.5 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.41 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.178 mg/ml ; 0.0009 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.242 mg/ml ; 0.00122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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