4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride

Introduction

CAS No. :	30827-99-7	MDL No. :	MFCD00132962
Formula :	C8H11ClFNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRDABNWSWOHGMS-UHFFFAOYSA-N
M.W :	239.69	Pubchem ID :	186136
Synonyms :	AEBSF (hydrochloride);AEBSF HCl;Pefabloc SC	Chemical Name :	4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.23
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.04
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) :	-3.02
Solubility :	0.229 mg/ml ; 0.000954 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0624 mg/ml ; 0.00026 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.21 mg/ml ; 0.000875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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