4-Fluorothiophenol

Introduction

CAS No. :	371-42-6	MDL No. :	MFCD00004846
Formula :	C6H5FS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKIHXNKYYGUVTE-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	67789
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.65
TPSA :	38.8 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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.351 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.302 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.229 mg/ml ; 0.00179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	3336
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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