13451-78-0 5-Fluorobenzo[d]oxazole-2-thiol

Introduction

CAS No. :	13451-78-0	MDL No. :	MFCD08447021
Formula :	C7H4FNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVHVJSJZCPFGET-UHFFFAOYSA-N
M.W :	169.18	Pubchem ID :	10797208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.22
TPSA :	64.83 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.0989 mg/ml ; 0.000585 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0283 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.0852 mg/ml ; 0.000504 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P391-P501	UN#:	3077
Hazard Statements:	H302-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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