1-((Isocyano(p-tolyl)methyl)sulfonyl)-4-methylbenzene

Introduction

CAS No. :	1330529-37-7	MDL No. :	MFCD04114796
Formula :	C16H15NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LFYGLAKFGVOWQS-UHFFFAOYSA-N
M.W :	285.36	Pubchem ID :	46738228
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.27
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.03 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0327 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000511 mg/ml ; 0.00000179 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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