3-Nitro-1H-pyrrolo[2,3-c]pyridine

Introduction

CAS No. :	67058-77-9	MDL No. :	MFCD11846274
Formula :	C7H5N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMNWUNQKJMZXJD-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	12410855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	44.92
TPSA :	74.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.3 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	1.8 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.852 mg/ml ; 0.00522 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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