2-Chloro-4-(methylsulfonyl)phenol

Introduction

CAS No. :	20945-65-7	MDL No. :	MFCD01707658
Formula :	C7H7ClO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NKCJTSDDCIJRLT-UHFFFAOYSA-N
M.W :	206.65	Pubchem ID :	210099
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.57
TPSA :	62.75 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.689 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.517 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.362 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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

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