4-Fluoro-N,N-dimethylbenzenesulfonamide

Introduction

CAS No. :	383-31-3	MDL No. :	MFCD01211990
Formula :	C8H10FNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WURMPFYVFDHATI-UHFFFAOYSA-N
M.W :	203.23	Pubchem ID :	799301
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.2
TPSA :	45.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.22 mg/ml ; 0.00598 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.96 mg/ml ; 0.00962 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.389 mg/ml ; 0.00191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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