2-Methyl-5-nitrobenzene-1-sulfonyl chloride

Introduction

CAS No. :	121-02-8	MDL No. :	MFCD00051695
Formula :	C7H6ClNO4S	Boiling Point :	No data available
Linear Structure Formula :	CH3NO2C6H3SO2Cl	InChI Key :	WPGVQDHXOUAJBW-UHFFFAOYSA-N
M.W :	235.64	Pubchem ID :	8457
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.31
TPSA :	88.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.345 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0556 mg/ml ; 0.000236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.455 mg/ml ; 0.00193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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