4-Bromo-2-hydrazinylbenzoic acid hydrochloride

Introduction

CAS No. :	1231892-17-3	MDL No. :	MFCD27939878
Formula :	C7H8BrClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWTJBCCDBRFUOE-UHFFFAOYSA-N
M.W :	267.51	Pubchem ID :	66605664
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	55.27
TPSA :	75.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.77 mg/ml ; 0.0066 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	3.28 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	1.27 mg/ml ; 0.00475 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.61

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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