42137-88-2|N,N-Bis(2-chloroethyl)-4-methylbenzenesulfonamide

Introduction

CAS No. :	42137-88-2	MDL No. :	MFCD00018944
Formula :	C11H15Cl2NO2S	Boiling Point :	-
Linear Structure Formula :	(ClCH2CH2)2NSO2C6H4CH3	InChI Key :	PTVBBIMKLOMGSY-UHFFFAOYSA-N
M.W :	296.21	Pubchem ID :	96039
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.41
TPSA :	45.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.5
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) :	-3.19
Solubility :	0.19 mg/ml ; 0.000642 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.174 mg/ml ; 0.000588 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00383 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

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

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