1822922-04-2 4-Nitro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	1822922-04-2	MDL No. :	MFCD27991797
Formula :	C7H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEOWYFANMLCLTI-UHFFFAOYSA-N
M.W :	165.15	Pubchem ID :	73425130
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.15
TPSA :	70.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.52
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.52 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.3 mg/ml ; 0.00784 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.65 mg/ml ; 0.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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