3,5-Dibromo-4-fluorobenzenethiol

Introduction

CAS No. :	1806295-61-3	MDL No. :	MFCD28784973
Formula :	C6H3Br2FS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZCUZSLPTFALDX-UHFFFAOYSA-N
M.W :	285.96	Pubchem ID :	131091064
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	49.05
TPSA :	38.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	4.48
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.0143 mg/ml ; 0.0000501 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.06
Solubility :	0.0249 mg/ml ; 0.0000871 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00934 mg/ml ; 0.0000327 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501	UN#:	1759
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅲ
GHS Pictogram:

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