Benzothioamide

Introduction

CAS No. :	2227-79-4	MDL No. :	MFCD00008060
Formula :	C7H7NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QIOZLISABUUKJY-UHFFFAOYSA-N
M.W :	137.20	Pubchem ID :	683563
Synonyms :		Chemical Name :	Benzothioamide

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.91
TPSA :	58.11 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.2 mg/ml ; 0.00878 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.66 mg/ml ; 0.00481 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	0.949 mg/ml ; 0.00692 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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