4-Hydrazinylbenzoic acid

Introduction

CAS No. :	619-67-0	MDL No. :	MFCD00007581
Formula :	C7H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCNFLKVWBDNNOW-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	12089
Synonyms :	p-Hydrazinobenzoic acid	Chemical Name :	4-Hydrazinylbenzoic acid

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 :	3.0
Molar Refractivity :	40.61
TPSA :	75.35 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) :	-7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	-0.87
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	-0.28
Consensus Log Po/w :	-0.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	47.4 mg/ml ; 0.311 mol/l
Class :	Very soluble
Log S (Ali) :	-0.23
Solubility :	89.4 mg/ml ; 0.588 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	5.44 mg/ml ; 0.0357 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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