2,4,6-Trimethylbenzenesulfonohydrazide

Introduction

CAS No. :	16182-15-3	MDL No. :	MFCD00007585
Formula :	C9H14N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JQUBKTQDNVZHIY-UHFFFAOYSA-N
M.W :	214.28	Pubchem ID :	85321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.14
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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.59 mg/ml ; 0.00744 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.648 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.14 mg/ml ; 0.000655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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:	Ⅱ
GHS Pictogram:

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