2,4-Dichloro-N-isopropyl-N-(2-(isopropylamino)ethyl)benzenesulfonamide

Introduction

CAS No. :	946387-07-1	MDL No. :	MFCD00129453
Formula :	C14H22Cl2N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHYZMEAZAIFMTN-UHFFFAOYSA-N
M.W :	353.31	Pubchem ID :	3601086
Synonyms :	TRPV4 Antagonist I	Chemical Name :	2,4-Dichloro-N-isopropyl-N-(2-(isopropylamino)ethyl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.9
TPSA :	57.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	3.38

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 :	0.0366 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (Ali) :	-4.4
Solubility :	0.0142 mg/ml ; 0.0000401 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00155 mg/ml ; 0.0000044 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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