4-(Benzyloxy)benzenesulfonyl chloride

Introduction

CAS No. :	87001-32-9	MDL No. :	MFCD04035557
Formula :	C13H11ClO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BRTDEKQMIKCPKH-UHFFFAOYSA-N
M.W :	282.74	Pubchem ID :	4738385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.5
TPSA :	51.75 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 :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0169 mg/ml ; 0.0000599 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.59
Solubility :	0.00724 mg/ml ; 0.0000256 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.6
Solubility :	0.000715 mg/ml ; 0.00000253 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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:	Ⅲ
GHS Pictogram:

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