Dibenzo[b,d]furan-3-sulfonyl chloride

Introduction

CAS No. :	42138-14-7	MDL No. :	MFCD03425142
Formula :	C12H7ClO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CGJNXSWIIBSXII-UHFFFAOYSA-N
M.W :	266.70	Pubchem ID :	22179305
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.8
TPSA :	55.66 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) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	4.59
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.6
Solubility :	0.00667 mg/ml ; 0.000025 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.02
Solubility :	0.00257 mg/ml ; 0.00000964 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.000834 mg/ml ; 0.00000313 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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