p-Toluenesulfonyl isocyanate

Introduction

CAS No. :	4083-64-1	MDL No. :	MFCD00002030
Formula :	C8H7NO3S	Boiling Point :	-
Linear Structure Formula :	CH3C6H4S(O2)NCO	InChI Key :	VLJQDHDVZJXNQL-UHFFFAOYSA-N
M.W :	197.21	Pubchem ID :	77703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.76
TPSA :	71.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.222 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0297 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.387 mg/ml ; 0.00196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P271-P280-P284-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P342+P311-P403+P233-P405-P501	UN#:	2206
Hazard Statements:	H303-H315-H319-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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