76697-50-2|1-Amino-2-(isopropylsulphonyl)benzene

Introduction

CAS No. :	76697-50-2	MDL No. :	MFCD08445603
Formula :	C9H13NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GMLAMRMKROYXNZ-UHFFFAOYSA-N
M.W :	199.27	Pubchem ID :	12646366
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.55
TPSA :	68.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.891 mg/ml ; 0.00447 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.359 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.322 mg/ml ; 0.00162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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