1-((Isocyanomethyl)sulfonyl)-4-methylbenzene

Introduction

CAS No. :	36635-61-7	MDL No. :	MFCD00000005
Formula :	C9H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFOAUYCPAUGDFF-UHFFFAOYSA-N
M.W :	195.24	Pubchem ID :	161915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.82
TPSA :	42.52 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.6 mg/ml ; 0.00822 mol/l
Class :	Soluble
Log S (Ali) :	-1.8
Solubility :	3.07 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.121 mg/ml ; 0.000619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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