4-Aminobenzohydrazide

Introduction

CAS No. :	5351-17-7	MDL No. :
Formula :	C7H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPBZMCGPFHZRHJ-UHFFFAOYSA-N
M.W :	151.17	Pubchem ID :	21450
Synonyms :	p-Aminobenzohydrazide;p-Aminobenzoic acid hydrazide;4-POBN;Myeloperoxidase Inhibitor 1;NSC 640;Myeloperoxidase Inhibitor I;4-ABAH;4-aminobenzoic acid hydrazide;4-Aminobenzhydrazide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.74
TPSA :	81.14 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.76
Log Po/w (XLOGP3) :	-0.75
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	-0.52
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	40.1 mg/ml ; 0.265 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	50.4 mg/ml ; 0.334 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	3.29 mg/ml ; 0.0218 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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