112193-41-6 5-Bromonicotinohydrazide

Introduction

CAS No. :	112193-41-6	MDL No. :	MFCD00173916
Formula :	C6H6BrN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VERXTAUONOFMLH-UHFFFAOYSA-N
M.W :	216.04	Pubchem ID :	696365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.83
TPSA :	68.01 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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	6.91 mg/ml ; 0.032 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	19.2 mg/ml ; 0.0887 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.643 mg/ml ; 0.00298 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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