p-Toluenesulfonylsemicarbazide

Introduction

CAS No. :	10396-10-8	MDL No. :	MFCD00072243
Formula :	C8H11N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRFNYSYURHAPFL-UHFFFAOYSA-N
M.W :	229.26	Pubchem ID :	82602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	53.4
TPSA :	109.67 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-1.21
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	8.86 mg/ml ; 0.0386 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	2.04 mg/ml ; 0.00888 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.89 mg/ml ; 0.00388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501	UN#:	1325
Hazard Statements:	H228-H302-H317-H319-H341-H351	Packing Group:	Ⅲ
GHS Pictogram:

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