4-Iodobenzenesulfonohydrazide

Introduction

CAS No. :	2751-27-1	MDL No. :	MFCD00159283
Formula :	C6H7IN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IAXWCGDMDZJFHA-UHFFFAOYSA-N
M.W :	298.10	Pubchem ID :	4247643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.96
TPSA :	80.57 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) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.69 mg/ml ; 0.00566 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	5.03 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.331 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.42

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P370+P378-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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